ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.40	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.49	Functional ≤ 10μM
Z100501-1-O	Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.52	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	890	0.45	Functional ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	470	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	501	0.46	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	73	0.53	Functional ≤ 10μM
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	890	0.45	Functional ≤ 10μM
Z80036-2-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other	Other	200	0.49	Functional ≤ 10μM
Z80145-1-O	H69 (cluster #1 Of 4), Other	Other	1800	0.42	Functional ≤ 10μM
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	660	0.46	Functional ≤ 10μM
Z80164-3-O	HT-1080 (Fibrosarcoma Cells) (cluster #3 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	380	0.47	Functional ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other	Other	500	0.46	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	430	0.47	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	200	0.49	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.42	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	800	0.45	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	470	0.47	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	2300	0.42	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	410	0.47	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	510	0.46	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	812	0.45	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	1780	0.42	Functional ≤ 10μM
Z81170-5-O	LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other	Other	3250	0.40	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	310	0.48	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	2300	0.42	Functional ≤ 10μM
Z81277-1-O	NCI-N417 (cluster #1 Of 2), Other	Other	870	0.45	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other	Other	2600	0.41	ADME/T ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 1), Other	Other	5010	0.39	ADME/T ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	190	0.50	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	3820	0.40	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	5500	0.39	ADME/T ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	2070	0.42	ADME/T ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	1820	0.42	ADME/T ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 1), Other	Other	3	0.63	ADME/T ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other	Other	370	0.47	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	5300	0.39	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	8.05	-7.84	1	2	0	29	246.313	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	8.52	-35.14	2	2	1	30	247.321	0	↓ MOL2 SDF SMILES Flexibase

3918087

Analogs

3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	2600	0.20	Binding ≤ 10μM
Z103196-1-O	22RV1 (cluster #1 Of 2), Other	Other	1300	0.21	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	130	0.25	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	370	0.23	Functional ≤ 10μM
Z103219-1-O	Ca9-22 (cluster #1 Of 1), Other	Other	1300	0.21	Functional ≤ 10μM
Z50347-3-O	Saccharomyces Cerevisiae (cluster #3 Of 3), Other	Other	10000	0.18	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	100	0.25	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	300	0.23	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.30	Functional ≤ 10μM
Z80018-2-O	A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other	Other	70	0.26	Functional ≤ 10μM
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	53	0.26	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	700	0.22	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	310	0.23	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	8	0.29	Functional ≤ 10μM
Z80039-1-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1000	0.22	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6700	0.19	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	50	0.26	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	6000	0.19	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	400	0.23	Functional ≤ 10μM
Z80105-2-O	COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	319	0.23	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	300	0.23	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	2540	0.20	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	6240	0.19	Functional ≤ 10μM
Z80126-2-O	DuPro (cluster #2 Of 2), Other	Other	1800	0.21	Functional ≤ 10μM
Z80138-1-O	G-361 (Melanoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	870	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	920	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	940	0.22	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	4700	0.19	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	9320	0.18	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	92	0.25	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	950	0.22	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	90	0.25	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	430	0.23	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	21	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	900	0.22	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	200	0.24	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9700	0.18	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	820	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	80	0.25	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	920	0.22	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	33	0.27	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	120	0.25	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.29	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	704	0.22	Functional ≤ 10μM
Z80267-1-O	MKN-1 (cluster #1 Of 1), Other	Other	640	0.22	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3130	0.20	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	50	0.26	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	100	0.25	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	50	0.26	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	620	0.22	Functional ≤ 10μM
Z80330-1-O	NCI-N87 (cluster #1 Of 1), Other	Other	420	0.23	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	35	0.27	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	17	0.28	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	830	0.22	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	13	0.28	Functional ≤ 10μM
Z80389-1-O	PC-14 (cluster #1 Of 1), Other	Other	290	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	680	0.22	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	912	0.22	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	560	0.22	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	60	0.26	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	600	0.22	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.27	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80477-1-O	SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80479-1-O	SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other	Other	1730	0.21	Functional ≤ 10μM
Z80481-1-O	SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other	Other	3092	0.20	Functional ≤ 10μM
Z80482-3-O	SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other	Other	97	0.25	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	30	0.27	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	120	0.25	Functional ≤ 10μM
Z80492-1-O	SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	1100	0.21	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	800	0.22	Functional ≤ 10μM
Z80495-1-O	SK-VLB (cluster #1 Of 1), Other	Other	6540	0.19	Functional ≤ 10μM
Z80503-1-O	SNU1 (cluster #1 Of 2), Other	Other	4000	0.19	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	690	0.22	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.26	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	640	0.22	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	60	0.26	Functional ≤ 10μM
Z80574-2-O	UMUC3 (cluster #2 Of 2), Other	Other	9	0.29	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	400	0.23	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	699	0.22	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	5000	0.19	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	200	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	44	0.26	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	9	0.29	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	3100	0.20	Functional ≤ 10μM
Z80661-1-O	A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	540	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	970	0.22	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	1000	0.22	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	72	0.26	Functional ≤ 10μM
Z80726-1-O	TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	76	0.26	Functional ≤ 10μM
Z80730-1-O	C2D Cell Line (cluster #1 Of 1), Other	Other	47	0.26	Functional ≤ 10μM
Z80731-1-O	C2G Cell Line (cluster #1 Of 1), Other	Other	29	0.27	Functional ≤ 10μM
Z80732-1-O	TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z80735-1-O	C38 (Colon Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	6	0.30	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	520	0.23	Functional ≤ 10μM
Z80801-2-O	CRL-7065 Cell Line (cluster #2 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	368	0.23	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	20	0.28	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	60	0.26	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	700	0.22	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	27	0.27	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	6810	0.19	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	900	0.22	Functional ≤ 10μM
Z80943-1-O	HEL 299 (cluster #1 Of 1), Other	Other	1700	0.21	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	59	0.26	Functional ≤ 10μM
Z81005-1-O	HTB-54 Cell Line (cluster #1 Of 1), Other	Other	1100	0.21	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	620	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	954	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	1290	0.21	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	660	0.22	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	70	0.26	Functional ≤ 10μM
Z81028-1-O	Human Melanoma Cell Line (cluster #1 Of 1), Other	Other	280	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	10	0.29	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	40	0.27	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	40	0.27	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	90	0.25	Functional ≤ 10μM
Z81101-1-O	KBM-3 Cell Line (cluster #1 Of 1), Other	Other	26	0.27	Functional ≤ 10μM
Z81102-1-O	KBM-3/DOX Cell Line (cluster #1 Of 1), Other	Other	490	0.23	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	7010	0.19	Functional ≤ 10μM
Z81133-1-O	L1210 (1565) (cluster #1 Of 1), Other	Other	315	0.23	Functional ≤ 10μM
Z81134-1-O	L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	300	0.23	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	22	0.27	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	78	0.26	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	42	0.26	Functional ≤ 10μM
Z81201-1-O	HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	4	0.30	Functional ≤ 10μM
Z81211-1-O	LXFL529 Cell Line (cluster #1 Of 1), Other	Other	40	0.27	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	79	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	960	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	710	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	730	0.22	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.26	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	840	0.22	Functional ≤ 10μM
Z81257-1-O	MEL-AC Cell Line (cluster #1 Of 1), Other	Other	1200	0.21	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	112	0.25	Functional ≤ 10μM
Z81277-2-O	NCI-N417 (cluster #2 Of 2), Other	Other	230	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	8	0.29	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	1	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	80	0.25	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	820	0.22	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2320	0.20	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	74	0.26	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	500	0.23	ADME/T ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80005-1-O	3T3 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	3700	0.19	ADME/T ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	600	0.22	ADME/T ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	480	0.23	ADME/T ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	20	0.28	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	29	0.27	ADME/T ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.27	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	70	0.26	ADME/T ≤ 10μM
Z80253-2-O	MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other	Other	3400	0.20	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	300	0.23	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.20	ADME/T ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	8	0.29	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	7400	0.18	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	900	0.22	ADME/T ≤ 10μM
Z80704-1-O	BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other	Other	2700	0.20	ADME/T ≤ 10μM
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	64	0.26	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	420	0.23	ADME/T ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	ADME/T ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other	Other	7	0.29	ADME/T ≤ 10μM
Z81057-5-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other	Other	30	0.27	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	400	0.23	ADME/T ≤ 10μM
Z81331-2-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	178	0.24	ADME/T ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	-0.88	-58.15	8	12	1	208	544.533	5	↓ MOL2 SDF SMILES Flexibase

15449300

Analogs

3830631

Draw Identity 99% 90% 80% 70%

Popular Name: DOXORUBICIN DOXORUBICIN

Find On: PubMed — Wikipedia — Google

Vendors

MicroSource Pharmakon
- 01505483
MicroSource US Drugs
- 01505483

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	2600	0.20	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	130	0.25	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	370	0.23	Functional ≤ 10μM
Z103219-1-O	Ca9-22 (cluster #1 Of 1), Other	Other	1300	0.21	Functional ≤ 10μM
Z50347-3-O	Saccharomyces Cerevisiae (cluster #3 Of 3), Other	Other	10000	0.18	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	100	0.25	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	300	0.23	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.30	Functional ≤ 10μM
Z80018-2-O	A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other	Other	70	0.26	Functional ≤ 10μM
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	53	0.26	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	700	0.22	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	310	0.23	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	8	0.29	Functional ≤ 10μM
Z80039-1-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1000	0.22	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6700	0.19	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	50	0.26	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	6000	0.19	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	400	0.23	Functional ≤ 10μM
Z80105-2-O	COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	319	0.23	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	300	0.23	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	6240	0.19	Functional ≤ 10μM
Z80126-2-O	DuPro (cluster #2 Of 2), Other	Other	1800	0.21	Functional ≤ 10μM
Z80138-1-O	G-361 (Melanoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	870	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	920	0.22	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	9320	0.18	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	92	0.25	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	90	0.25	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	21	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	900	0.22	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9700	0.18	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	820	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	920	0.22	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	33	0.27	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	120	0.25	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.29	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	704	0.22	Functional ≤ 10μM
Z80267-1-O	MKN-1 (cluster #1 Of 1), Other	Other	640	0.22	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3130	0.20	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	50	0.26	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	100	0.25	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	50	0.26	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	620	0.22	Functional ≤ 10μM
Z80330-1-O	NCI-N87 (cluster #1 Of 1), Other	Other	420	0.23	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	35	0.27	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	830	0.22	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	13	0.28	Functional ≤ 10μM
Z80389-1-O	PC-14 (cluster #1 Of 1), Other	Other	290	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	912	0.22	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	560	0.22	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	60	0.26	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	600	0.22	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.27	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80477-1-O	SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80479-1-O	SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other	Other	1730	0.21	Functional ≤ 10μM
Z80481-1-O	SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other	Other	3092	0.20	Functional ≤ 10μM
Z80482-3-O	SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other	Other	97	0.25	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	30	0.27	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	120	0.25	Functional ≤ 10μM
Z80492-1-O	SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	1100	0.21	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	800	0.22	Functional ≤ 10μM
Z80495-1-O	SK-VLB (cluster #1 Of 1), Other	Other	6540	0.19	Functional ≤ 10μM
Z80503-1-O	SNU1 (cluster #1 Of 2), Other	Other	4000	0.19	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	690	0.22	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.26	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	640	0.22	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	60	0.26	Functional ≤ 10μM
Z80574-2-O	UMUC3 (cluster #2 Of 2), Other	Other	9	0.29	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	699	0.22	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	5000	0.19	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	200	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	44	0.26	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	9	0.29	Functional ≤ 10μM
Z80661-1-O	A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	970	0.22	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	1000	0.22	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	72	0.26	Functional ≤ 10μM
Z80726-1-O	TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	76	0.26	Functional ≤ 10μM
Z80730-1-O	C2D Cell Line (cluster #1 Of 1), Other	Other	47	0.26	Functional ≤ 10μM
Z80731-1-O	C2G Cell Line (cluster #1 Of 1), Other	Other	29	0.27	Functional ≤ 10μM
Z80732-1-O	TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z80735-1-O	C38 (Colon Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	6	0.30	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	520	0.23	Functional ≤ 10μM
Z80801-2-O	CRL-7065 Cell Line (cluster #2 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	368	0.23	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	20	0.28	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	60	0.26	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	700	0.22	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	27	0.27	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	900	0.22	Functional ≤ 10μM
Z80943-1-O	HEL 299 (cluster #1 Of 1), Other	Other	1700	0.21	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	59	0.26	Functional ≤ 10μM
Z81005-1-O	HTB-54 Cell Line (cluster #1 Of 1), Other	Other	1100	0.21	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	620	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	954	0.22	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	660	0.22	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	70	0.26	Functional ≤ 10μM
Z81028-1-O	Human Melanoma Cell Line (cluster #1 Of 1), Other	Other	280	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	10	0.29	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	40	0.27	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	40	0.27	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	90	0.25	Functional ≤ 10μM
Z81101-1-O	KBM-3 Cell Line (cluster #1 Of 1), Other	Other	26	0.27	Functional ≤ 10μM
Z81102-1-O	KBM-3/DOX Cell Line (cluster #1 Of 1), Other	Other	490	0.23	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	7010	0.19	Functional ≤ 10μM
Z81133-1-O	L1210 (1565) (cluster #1 Of 1), Other	Other	315	0.23	Functional ≤ 10μM
Z81134-1-O	L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	300	0.23	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	22	0.27	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	78	0.26	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	42	0.26	Functional ≤ 10μM
Z81201-1-O	HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	4	0.30	Functional ≤ 10μM
Z81211-1-O	LXFL529 Cell Line (cluster #1 Of 1), Other	Other	40	0.27	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	79	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	960	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	730	0.22	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.26	Functional ≤ 10μM
Z81257-1-O	MEL-AC Cell Line (cluster #1 Of 1), Other	Other	1200	0.21	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	112	0.25	Functional ≤ 10μM
Z81277-2-O	NCI-N417 (cluster #2 Of 2), Other	Other	230	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	8	0.29	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	1	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	80	0.25	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	820	0.22	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	74	0.26	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	500	0.23	ADME/T ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80005-1-O	3T3 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	3700	0.19	ADME/T ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	600	0.22	ADME/T ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	480	0.23	ADME/T ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	20	0.28	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	29	0.27	ADME/T ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.27	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	70	0.26	ADME/T ≤ 10μM
Z80253-2-O	MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other	Other	3400	0.20	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	300	0.23	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.20	ADME/T ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	8	0.29	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	7400	0.18	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	900	0.22	ADME/T ≤ 10μM
Z80704-1-O	BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other	Other	2700	0.20	ADME/T ≤ 10μM
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	64	0.26	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	420	0.23	ADME/T ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	ADME/T ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other	Other	7	0.29	ADME/T ≤ 10μM
Z81057-5-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other	Other	30	0.27	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	400	0.23	ADME/T ≤ 10μM
Z81331-2-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	178	0.24	ADME/T ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	-0.9	-63.19	8	12	1	208	544.533	5	↓ MOL2 SDF SMILES Flexibase

5767600

Analogs

4468920

Draw Identity 99% 90% 80% 70%

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Vendors

Cayman Chemical
- 13527

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	4200	0.24	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3700	0.25	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	300	0.29	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	136	0.31	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	497	0.28	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	590	0.28	ADME/T ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 2), Other	Other	740	0.28	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	300	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	4.75	-62.28	0	8	-1	119	431.461	7	↓ MOL2 SDF SMILES Flexibase

35018256

Analogs

35572125
35643838

Draw Identity 99% 90% 80% 70%

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HIF1A-1-E	Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.33	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.33	Binding ≤ 10μM
Z100519-1-O	KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other	Other	5	0.37	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	13	0.36	Functional ≤ 10μM
Z80019-1-O	A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other	Other	49	0.33	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	300	0.29	Functional ≤ 10μM
Z80039-1-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3800	0.24	Functional ≤ 10μM
Z80105-1-O	COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	20	0.35	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	1200	0.27	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	63	0.33	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	74	0.32	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	52	0.33	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	880	0.27	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	1700	0.26	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	440	0.29	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	601	0.28	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	36	0.34	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5550	0.24	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	38	0.34	Functional ≤ 10μM
Z80316-1-O	NCI-H128 (cluster #1 Of 1), Other	Other	31	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	45	0.33	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	45	0.33	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	26	0.34	Functional ≤ 10μM
Z80482-2-O	SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other	Other	140	0.31	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	48	0.33	Functional ≤ 10μM
Z80495-1-O	SK-VLB (cluster #1 Of 1), Other	Other	150	0.31	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	1500	0.26	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.28	Functional ≤ 10μM
Z80596-1-O	WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other	Other	1300	0.27	Functional ≤ 10μM
Z80623-1-O	Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other	Other	160	0.31	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	87	0.32	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	78	0.32	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	104	0.32	Functional ≤ 10μM
Z80799-1-O	RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other	Other	21	0.35	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1100	0.27	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	56	0.33	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	60	0.33	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	7100	0.23	Functional ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	8700	0.23	Functional ≤ 10μM
Z81084-1-O	KB VCR R (cluster #1 Of 1), Other	Other	339	0.29	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	70	0.32	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	9	0.36	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	5	0.37	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	79	0.32	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1600	0.26	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	1000	0.27	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	3	0.38	Functional ≤ 10μM
Z81342-1-O	Tumour Cell Lines (cluster #1 Of 1), Other	Other	40	0.33	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	3100	0.25	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	6.39	-40.99	3	8	108	422.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	4.23	-51.04	2	8	107	421.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	2.6	-55.53	2	8	105	421.453	3	↓ MOL2 SDF SMILES Flexibase

26735864

Analogs

8653680
13119730

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80244-1-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other	Other	500	0.40	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	4200	0.34	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	800	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	5.82	-8.94	0	4	0	46	291.354	2	↓ MOL2 SDF SMILES Flexibase

3807804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clotrimazole Clotrimazole

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Vendors

And 27 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

38141396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitomycin C Mitomycin C

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	500	0.37	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	60	0.42	Functional ≤ 10μM
Z80055-1-O	CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other	Other	40	0.43	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.53	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	450	0.37	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	82	0.41	Functional ≤ 10μM
Z80117-1-O	DC3F/AD-II (cluster #1 Of 2), Other	Other	110	0.41	Functional ≤ 10μM
Z80125-8-O	DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other	Other	170	0.39	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.43	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	99	0.41	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	470	0.37	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	960	0.35	Functional ≤ 10μM
Z80244-3-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other	Other	270	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	51	0.43	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	535	0.37	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	48	0.43	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1500	0.34	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	200	0.39	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	993	0.35	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	200	0.39	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.48	Functional ≤ 10μM
Z80647-1-O	833K Cell Line (cluster #1 Of 1), Other	Other	328	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.31	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	400	0.37	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	40	0.43	Functional ≤ 10μM
Z80776-1-O	Clone 62 Cell Line (cluster #1 Of 1), Other	Other	1500	0.34	Functional ≤ 10μM
Z80888-1-O	H2987 Cell Line (cluster #1 Of 1), Other	Other	1600	0.34	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	1700	0.34	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	10	0.47	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	5400	0.31	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	50	0.43	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	600	0.36	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	810	0.36	Functional ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	800	0.36	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	70	0.42	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	4030	0.31	ADME/T ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	400	0.37	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.23	-4.19	-10.5	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.23	-4.19	-11.87	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase

621853

Analogs

4212843
607790

Draw Identity 99% 90% 80% 70%

Popular Name: Colchicine Colchicine

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Vendors

And 53 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3-2-E	Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.27	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1260	0.28	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	780	0.29	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBG1-1-E	Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Functional ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.28	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.26	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	22	0.37	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	20	0.37	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	53	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.24	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	1400	0.28	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	18	0.37	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	12	0.38	Functional ≤ 10μM
Z80024-1-O	A9 (Fibroblast Cells) (cluster #1 Of 3), Other	Other	14	0.38	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	40	0.36	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	31	0.36	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	220	0.32	Functional ≤ 10μM
Z80096-1-O	CHO-TAX 5-6 (cluster #1 Of 2), Other	Other	140	0.33	Functional ≤ 10μM
Z80097-1-O	CHO-VV 3-2 (cluster #1 Of 2), Other	Other	620	0.30	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	190	0.32	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	10	0.39	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	53	0.35	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	1	0.43	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	22	0.37	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	7	0.39	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	7	0.39	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	6	0.40	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1900	0.28	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.39	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	15	0.38	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	800	0.29	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	10	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	33	0.36	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	14	0.38	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	20	0.37	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	50	0.35	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	5	0.40	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	71	0.35	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	30	0.36	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	5	0.40	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	390	0.31	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	6	0.40	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	45	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1113	0.29	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	9	0.39	Functional ≤ 10μM
Z80720-1-O	Burkitts Lymphoma Cells (cluster #1 Of 1), Other	Other	50	0.35	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	52	0.35	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	3	0.41	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	8	0.39	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	40	0.36	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	50	0.35	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	70	0.35	Functional ≤ 10μM
Z81054-2-O	SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other	Other	50	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	17	0.38	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	6	0.40	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	20	0.37	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	93	0.34	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.39	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	39	0.36	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.35	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	13	0.38	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	14	0.38	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	14	0.38	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	140	0.33	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	530	0.30	ADME/T ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	522	0.30	ADME/T ≤ 10μM
Z80897-1-O	H9 (T-lymphoid Cells) (cluster #1 Of 2), Other	Other	10	0.39	ADME/T ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.41	ADME/T ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 3), Other	Other	210	0.32	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2	0.42	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	7.99	-20.74	1	7	0	83	399.443	5	↓ MOL2 SDF SMILES Flexibase

206382

Analogs

2582366

Draw Identity 99% 90% 80% 70%

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Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TERA-1-E	Transitional Endoplasmic Reticulum ATPase (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.50	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7800	0.36	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9100	0.35	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	8200	0.36	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	8600	0.35	Functional ≤ 10μM
Z80253-1-O	MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other	Other	8900	0.35	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.86	6.6	-7.31	2	3	0	45	302.786	3	↓ MOL2 SDF SMILES Flexibase

34769099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sculponeatin A Sculponeatin A

Find On: PubMed — Wikipedia — Google

Vendors

AK Scientific
- W1415

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1620	0.31	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	1900	0.31	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	1770	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	4.91	-22.61	1	6	0	82	360.406	0	↓ MOL2 SDF SMILES Flexibase

31162309

Analogs

43510606

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	3700	0.33	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	3100	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.83	9.75	-45.8	0	3	-1	57	317.449	5	↓ MOL2 SDF SMILES Flexibase

15079662

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Ambinter
- Amb2722473

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	210	0.31	Binding ≤ 10μM
Z101973-1-O	Paracentrotus Lividus (cluster #1 Of 1), Other	Other	5	0.39	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	9	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	45	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	4.21	-12.86	2	8	0	94	401.426	6	↓ MOL2 SDF SMILES Flexibase

43170519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GSK1070916 GSK1070916

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-2-E	Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic	Eukaryotes	492	0.23	Binding ≤ 10μM
AURKB-1-E	Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.31	Binding ≤ 10μM
AURKC-1-E	Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.30	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	76	0.26	Binding ≤ 10μM
INCE-1-E	Inner Centromere Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
SIK1-1-E	Serine/threonine-protein Kinase SIK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.26	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	59	0.27	Binding ≤ 10μM
TPX2-1-E	Targeting Protein For Xklp2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.22	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.27	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	74	0.26	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	14.74	-53.5	3	8	1	83	508.65	7	↓ MOL2 SDF SMILES Flexibase

20827202

Analogs

Draw Identity 99% 90% 80% 70%

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EF2K-1-E	Serine/threonine-protein Kinase EEF2K (cluster #1 Of 2), Eukaryotic	Eukaryotes	220	0.39	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6700	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	6.16	-9.66	2	6	0	77	341.44	1	↓ MOL2 SDF SMILES Flexibase

598610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: UK 1 UK 1

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Vendors

Tractus
- TRA0027147

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	320	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1400	0.28	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4600	0.26	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	300	0.31	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	400	0.31	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	2000	0.28	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.83	-2.27	-22.28	1	7	0	98	386.363	4	↓ MOL2 SDF SMILES Flexibase

1910574

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-78988

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.27	Binding ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3330	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7020	0.19	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	940	0.22	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	2100	0.21	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	3000	0.20	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	2.26	-55.93	1	6	1	59	596.977	10	↓ MOL2 SDF SMILES Flexibase

14163016

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-63296
- KB-78988

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.29	Binding ≤ 10μM
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.27	Binding ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3330	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7020	0.19	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	940	0.22	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	2100	0.21	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	3000	0.20	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	17.46	-55.26	1	6	1	60	596.977	10	↓ MOL2 SDF SMILES Flexibase

1686158

Analogs

13130927

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Vendors

NCI Plated 2007
- 104956

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	3500	0.51	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	4500	0.50	Functional ≤ 10μM
Z80362-4-O	P388 (Lymphoma Cells) (cluster #4 Of 8), Other	Other	3800	0.51	Functional ≤ 10μM
Z80390-8-O	PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other	Other	4000	0.50	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	9100	0.47	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	1600	0.54	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	2400	0.52	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	3000	0.52	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	5400	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.23	-10.22	0	2	0	26	200.237	2	↓ MOL2 SDF SMILES Flexibase

13130927

Analogs

1686158

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Vendors

None

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	3500	0.51	Functional ≤ 10μM
Z80362-4-O	P388 (Lymphoma Cells) (cluster #4 Of 8), Other	Other	3800	0.51	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	9100	0.47	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	2400	0.52	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	3000	0.52	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	5400	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.29	-11.32	0	2	0	26	200.237	2	↓ MOL2 SDF SMILES Flexibase

3999675

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	8500	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	3.08	-16.35	0	4	0	40	321.376	5	↓ MOL2 SDF SMILES Flexibase

12899276

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	9500	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.58	-16.39	1	4	0	51	307.349	5	↓ MOL2 SDF SMILES Flexibase

8652224

Analogs

3197443
897575

Draw Identity 99% 90% 80% 70%

Popular Name: methoxyBLAHol methoxyBLAHol

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80479-1-O	SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other	Other	8500	0.32	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	3.02	-49.99	2	5	1	52	302.35	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	0.54	-8.91	1	5	0	51	301.342	1	↓ MOL2 SDF SMILES Flexibase

598852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trimetrexate Trimetrexate

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	7	0.42	Binding ≤ 10μM
O30463-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	1500	0.30	Binding ≤ 10μM
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	2	0.45	Binding ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	27	0.39	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	45	0.38	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	20	0.40	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	770	0.32	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	2	0.45	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3	0.44	Functional ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	7	0.42	Functional ≤ 10μM
Z80457-1-O	SCC-25 (cluster #1 Of 1), Other	Other	8	0.42	Functional ≤ 10μM
Z80459-1-O	SCC-7 (cluster #1 Of 1), Other	Other	6	0.43	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10	0.41	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	11	0.41	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	16	0.40	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	5	0.43	Functional ≤ 10μM
Z80815-1-O	D54 Cell Line (cluster #1 Of 1), Other	Other	60	0.37	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	58	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	5.85	-37.21	6	8	1	119	370.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.38	-15.09	5	8	0	118	369.425	6	↓ MOL2 SDF SMILES Flexibase

3779067

Analogs

Draw Identity 99% 90% 80% 70%

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And 99 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	374	0.36	Binding ≤ 10μM
CHLE-1-E	Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	9200	0.28	Binding ≤ 10μM
Z50420-2-O	Trypanosoma Brucei Brucei (cluster #2 Of 7), Other	Other	1100	0.33	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	800	0.34	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	968	0.34	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	680	0.35	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	130	0.39	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6270	0.29	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	7320	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.20	8.91	-32.71	0	5	1	41	336.367	2	↓ MOL2 SDF SMILES Flexibase

58638454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CX-4945 CX-4945

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And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.41	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.41	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.41	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.41	Binding ≤ 10μM
CLK3-1-E	Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.41	Binding ≤ 10μM
CSK21-1-E	Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
DAPK3-1-E	Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.44	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.41	Binding ≤ 10μM
HIPK3-1-E	Homeodomain-interacting Protein Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.41	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.41	Binding ≤ 10μM
TBK1-1-E	Serine/threonine-protein Kinase TBK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.42	Binding ≤ 10μM
Z103203-2-O	A375 (cluster #2 Of 3), Other	Other	3900	0.30	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	5300	0.30	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	8900	0.28	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	2100	0.32	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3000	0.31	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	2200	0.32	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	2500	0.31	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	4700	0.30	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	6400	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.14	10.5	-55.54	1	5	-1	78	348.769	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.03	-92.09	7	8	2	122	456.497	5	↓ MOL2 SDF SMILES Flexibase

4672582

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	7800	0.55	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8180	0.55	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	-1.21	-8.54	1	2	0	29	282.952	2	↓ MOL2 SDF SMILES Flexibase

458173

Analogs

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Vendors

Vitas-M
- STK202052
eMolecules
- 2022337

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	4760	0.57	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	5250	0.57	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	-1.28	-8.2	1	2	0	29	329.952	2	↓ MOL2 SDF SMILES Flexibase

1738579

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Aldrich CPR
- S892327|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	5090	0.53	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	7050	0.52	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	5.61	-6.24	1	2	0	29	272.946	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	4.04	-31.31	0	2	-1	35	271.938	2	↓ MOL2 SDF SMILES Flexibase

1724347

Analogs

2143228
5713178
166526

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Vendors

Aldrich CPR
- S282863|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	4400	0.54	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	4530	0.53	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	5.66	-6.66	1	2	0	29	272.946	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	4.07	-30.05	0	2	-1	35	271.938	2	↓ MOL2 SDF SMILES Flexibase

9176388

Analogs

70503649

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SPHK1-1-E	Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.27	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3800	0.24	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1000	0.27	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4400	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	5700	0.24	Functional ≤ 10μM
Z80253-1-O	MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other	Other	5000	0.24	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.67	8.9	-15.73	3	6	0	90	406.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	9.61	-66.81	2	6	-1	93	405.437	4	↓ MOL2 SDF SMILES Flexibase

1637466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromoBLAHone bromoBLAHone

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Vendors

NCI Plated 2007
- 659779

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80019-1-O	A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other	Other	60	0.44	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	500	0.38	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	600	0.38	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	90	0.43	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	80	0.43	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.44	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	600	0.38	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	500	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	400	0.39	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	60	0.44	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	100	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	-2.17	-15.46	0	4	0	55	362.186	0	↓ MOL2 SDF SMILES Flexibase

16980597

Analogs

4621972

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	316	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	316	0.38	Functional ≤ 10μM
Z80485-3-O	SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other	Other	316	0.38	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	316	0.38	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	316	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	9.71	-12.42	0	4	0	41	321.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	9.74	-30.59	1	4	1	42	322.384	5	↓ MOL2 SDF SMILES Flexibase

4621972

Analogs

7586807
13137527
16980597

Draw Identity 99% 90% 80% 70%

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And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	398	0.37	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	398	0.37	Functional ≤ 10μM
Z80485-3-O	SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other	Other	398	0.37	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	398	0.37	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	398	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	9.14	-12.54	0	4	0	41	321.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	9.45	-37.78	1	4	1	42	322.384	5	↓ MOL2 SDF SMILES Flexibase

1649600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methoxyBLAHone methoxyBLAHone

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Vendors

NCI Plated 2007
- 683785

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80019-1-O	A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other	Other	100	0.41	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	90	0.41	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	900	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	80	0.41	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	80	0.41	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.42	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	80	0.41	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	70	0.42	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	80	0.41	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	600	0.36	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	50	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	-1.36	-15.58	0	5	0	64	313.316	1	↓ MOL2 SDF SMILES Flexibase

306698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-Roemerine (R)-Roemerine

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7700	0.34	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3400	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.18	-46.23	1	3	1	23	280.347	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.83	-7.69	0	3	0	22	279.339	0	↓ MOL2 SDF SMILES Flexibase

5033987

Analogs

5353756
5561892
13619041
5030876

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SPHK1-1-E	Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1330	0.28	Binding ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	200	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1800	0.28	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	300	0.31	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	300	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	-0.97	-18.93	2	8	0	97	394.431	7	↓ MOL2 SDF SMILES Flexibase

3833821

Analogs

3881944
3881945
3881946
5275964
5276791

Draw Identity 99% 90% 80% 70%

Popular Name: Prednisolone Prednisolone

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And 26 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2762	0.30	Binding ≤ 10μM
FABPL-1-E	Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic	Eukaryotes	2660	0.30	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
GLNA-1-E	Glutamine Synthetase (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.40	Binding ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	37	0.40	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.41	Functional ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.47	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	25	0.41	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	6	0.44	Functional ≤ 10μM
Z80110-2-O	CV-1 (Kidney Cells) (cluster #2 Of 2), Other	Other	8	0.44	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	760	0.33	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	5	0.45	Functional ≤ 10μM
Z80954-3-O	HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other	Other	7	0.44	Functional ≤ 10μM
Z81011-3-O	Human Cell Lines (cluster #3 Of 3), Other	Other	48	0.39	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	16	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	3.09	-16.14	3	5	0	95	360.45	2	↓ MOL2 SDF SMILES Flexibase

1493878

Analogs

38461223

Draw Identity 99% 90% 80% 70%

Popular Name: Sorafenib Sorafenib

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And 59 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	226	0.29	Binding ≤ 10μM
ABL2-1-E	Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.24	Binding ≤ 10μM
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.24	Binding ≤ 10μM
AURKB-1-E	Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic	Eukaryotes	440	0.28	Binding ≤ 10μM
AURKC-1-E	Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic	Eukaryotes	210	0.29	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	76	0.31	Binding ≤ 10μM
CDK14-1-E	Serine/threonine-protein Kinase PFTAIRE-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.24	Binding ≤ 10μM
CDK15-1-E	Serine/threonine-protein Kinase PFTAIRE-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.24	Binding ≤ 10μM
CDK17-1-E	Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.25	Binding ≤ 10μM
CDK19-1-E	Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.29	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6200	0.23	Binding ≤ 10μM
CDK7-1-E	Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.30	Binding ≤ 10μM
CDK8-1-E	Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	310	0.28	Binding ≤ 10μM
CDKL2-1-E	Cyclin-dependent Kinase-like 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.30	Binding ≤ 10μM
CDKL3-1-E	Cyclin-dependent Kinase-like 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	490	0.28	Binding ≤ 10μM
CSF1R-1-E	Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.32	Binding ≤ 10μM
CSK-1-E	Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.24	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6200	0.23	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.36	Binding ≤ 10μM
EPHA1-1-E	Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.24	Binding ≤ 10μM
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.23	Binding ≤ 10μM
EPHA3-1-E	Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6400	0.23	Binding ≤ 10μM
EPHA4-1-E	Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
EPHA5-1-E	Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	360	0.28	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.28	Binding ≤ 10μM
EPHA7-1-E	Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	670	0.27	Binding ≤ 10μM
EPHA8-1-E	Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	960	0.26	Binding ≤ 10μM
EPHB1-1-E	Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
EPHB2-1-E	Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.25	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3900	0.24	Binding ≤ 10μM
EPHB6-1-E	Ephrin Type-B Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	240	0.29	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	580	0.27	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.24	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5900	0.23	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	82	0.31	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.28	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.27	Binding ≤ 10μM
HIPK1-1-E	Homeodomain-interacting Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.26	Binding ≤ 10μM
HIPK2-1-E	Homeodomain-interacting Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	Binding ≤ 10μM
HIPK3-1-E	Homeodomain-interacting Protein Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.28	Binding ≤ 10μM
HIPK4-1-E	Homeodomain-interacting Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.37	Binding ≤ 10μM
INSR-1-E	Insulin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5300	0.23	Binding ≤ 10μM
KC1A-1-E	Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.29	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.27	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7500	0.22	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	6900	0.23	Binding ≤ 10μM
LIMK1-1-E	LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.25	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
M3K7-1-E	Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.27	Binding ≤ 10μM
M4K4-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.23	Binding ≤ 10μM
M4K5-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	Binding ≤ 10μM
MERTK-1-E	Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.24	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3600	0.24	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.29	Binding ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	9900	0.22	Binding ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	6600	0.23	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	85	0.31	Binding ≤ 10μM
MK15-1-E	Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.32	Binding ≤ 10μM
MKNK1-1-E	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.29	Binding ≤ 10μM
MKNK2-1-E	MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	0.29	Binding ≤ 10μM
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
MUSK-1-E	Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.30	Binding ≤ 10μM
MYLK2-1-E	Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.26	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.27	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.23	Binding ≤ 10μM
NTRK2-1-E	Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.25	Binding ≤ 10μM
NTRK3-1-E	NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.27	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	62	0.32	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	57	0.32	Binding ≤ 10μM
PLK4-1-E	Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.23	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.35	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.24	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.25	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	390	0.28	Binding ≤ 10μM
SRMS-1-E	Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic	Eukaryotes	9800	0.22	Binding ≤ 10μM
STK10-1-E	Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.30	Binding ≤ 10μM
STK33-1-E	Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.25	Binding ≤ 10μM
STK36-1-E	Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5400	0.23	Binding ≤ 10μM
TAOK1-1-E	Serine/threonine-protein Kinase TAO1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.27	Binding ≤ 10μM
TAOK3-1-E	Serine/threonine-protein Kinase TAO3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.24	Binding ≤ 10μM
TIE1-1-E	Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.31	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
TNI3K-1-E	Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic	Eukaryotes	280	0.29	Binding ≤ 10μM
TNK1-1-E	Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.25	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.24	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.23	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	0.33	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	93	0.31	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	95	0.31	Binding ≤ 10μM
YSK4-1-E	SPS1/STE20-related Protein Kinase YSK4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	99	0.31	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	6100	0.23	Functional ≤ 10μM
MP2K1-2-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.24	Functional ≤ 10μM
RAF1-2-E	Serine/threonine-protein Kinase RAF (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.24	Functional ≤ 10μM
Z100405-1-O	MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other	Other	15	0.34	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	5600	0.23	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	509	0.28	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8830	0.22	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	1300	0.26	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	310	0.28	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	5210	0.23	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	1	0.39	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	7620	0.22	Functional ≤ 10μM
Z100091-1-O	HS27 (Fibroblast Cells) (cluster #1 Of 1), Other	Other	7850	0.22	ADME/T ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 1), Other	Other	2200	0.25	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	6.55	-16.07	3	7	0	92	464.831	6	↓ MOL2 SDF SMILES Flexibase

12502280

Analogs

3872981

Draw Identity 99% 90% 80% 70%

Popular Name: M344 M344

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B1WBY8-1-E	Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	750	0.39	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
Q5RJZ2-1-E	Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
Q99P97-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1620	0.37	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	3800	0.34	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	800	0.39	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	2300	0.36	Functional ≤ 10μM
Z80877-1-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other	Other	3900	0.34	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	210	0.42	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	1500	0.37	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	700	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	4.23	-22.59	3	6	0	82	307.394	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.26	2.24	-13.63	3	6	0	85	307.394	9	↓ MOL2 SDF SMILES Flexibase

3120460

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 16395

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80482-4-O	SK-MEL-2 (Melanoma Cells) (cluster #4 Of 4), Other	Other	2570	0.46	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	2450	0.46	Functional ≤ 10μM
Z80600-1-O	XF498 (Glioma Cells) (cluster #1 Of 2), Other	Other	1380	0.48	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	5750	0.43	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	5890	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	-0.87	-11.82	1	2	0	32	221.259	1	↓ MOL2 SDF SMILES Flexibase

3874496

Analogs

34659298

Draw Identity 99% 90% 80% 70%

Popular Name: Niclosamide Niclosamide

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Vendors

And 42 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
STAT3-1-E	Signal Transducer And Activator Of Transcription 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	0.44	Binding ≤ 10μM
Z100499-1-O	SARS Coronavirus (cluster #1 Of 2), Other	Other	100	0.47	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	8800	0.34	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6850	0.34	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	794	0.41	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	700	0.41	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	7200	0.34	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	700	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	400	0.43	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	400	0.43	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1400	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	6.79	-7.83	2	6	0	95	327.123	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.79	-39.71	1	6	-1	98	326.115	3	↓ MOL2 SDF SMILES Flexibase

3875959

Analogs

4026300
4026301
4073972
4073973
5696447

Draw Identity 99% 90% 80% 70%

Popular Name: Digitoxigenin Digitoxigenin

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Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AT12A-1-E	Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	63	0.37	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	63	0.37	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
Z100253-1-O	Monoclonal Antibody (mAb) (cluster #1 Of 1), Other	Other	880	0.31	Binding ≤ 10μM
Z50512-4-O	Cavia Porcellus (cluster #4 Of 7), Other	Other	600	0.32	Functional ≤ 10μM
Z80164-2-O	HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other	Other	1500	0.30	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	600	0.32	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	620	0.32	Functional ≤ 10μM
Z81115-4-O	KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other	Other	9610	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	6.57	-10.93	2	4	0	67	374.521	1	↓ MOL2 SDF SMILES Flexibase

3916314

Analogs

5947366

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-7-O	L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other	Other	1200	0.59	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4300	0.54	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6800	0.52	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	8000	0.51	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	9000	0.50	Functional ≤ 10μM
Z81017-3-O	WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	5000	0.53	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	3.38	-17.44	1	4	0	56	187.202	1	↓ MOL2 SDF SMILES Flexibase

5947366

Analogs

3916314

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-7-O	L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other	Other	1200	0.59	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4300	0.54	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6800	0.52	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	8000	0.51	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	9000	0.50	Functional ≤ 10μM
Z81017-3-O	WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	5000	0.53	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	3.38	-17.47	1	4	0	56	187.202	1	↓ MOL2 SDF SMILES Flexibase

9111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-56297 LS-56297

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Vendors

Chembo Pharma
- KB-275101

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-5-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #5 Of 12), Other	Other	380	0.53	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	350	0.53	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	500	0.52	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	40	0.61	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	-2.96	-11.42	1	3	0	50	243.287	1	↓ MOL2 SDF SMILES Flexibase

1531790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Lapachone beta-Lapachone

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.42	Binding ≤ 10μM
Z101879-1-O	Leptomonas Seymouri (cluster #1 Of 1), Other	Other	400	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.40	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	210	0.52	Functional ≤ 10μM
Z80002-2-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	800	0.47	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	7	0.63	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1650	0.45	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9960	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1130	0.46	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4210	0.42	Functional ≤ 10μM
Z80980-1-O	HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other	Other	1400	0.46	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1800	0.45	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	250	0.51	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	270	0.51	ADME/T ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.48	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.03	-10.63	0	3	0	43	242.274	0	↓ MOL2 SDF SMILES Flexibase

3873071

Analogs

4963505
8627344

Draw Identity 99% 90% 80% 70%

Popular Name: Lapachol Lapachol

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Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125-2-O	DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other	Other	65	0.56	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	1970	0.44	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4780	0.41	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	3180	0.43	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.53	-47.41	0	3	-1	57	241.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.72	-6.51	1	3	0	54	242.274	2	↓ MOL2 SDF SMILES Flexibase

6787

Analogs

12353732

Draw Identity 99% 90% 80% 70%

Popular Name: Resveratrol Resveratrol

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Vendors

And 55 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	169	0.56	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2210	0.47	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	950	0.50	Binding ≤ 10μM
CAH13-7-E	Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic	Eukaryotes	4090	0.44	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9360	0.41	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	2770	0.46	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	9090	0.42	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4470	0.44	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	4750	0.44	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4640	0.44	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	8070	0.42	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4350	0.44	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	810	0.50	Binding ≤ 10μM
ESR1-5-E	Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic	Eukaryotes	785	0.50	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	3490	0.45	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2840	0.46	Functional ≤ 10μM
Z102306-4-O	Aorta (cluster #4 Of 6), Other	Other	6918	0.42	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	5000	0.44	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	0	0.00	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	4000	0.44	Functional ≤ 10μM
Z80492-2-O	SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	0	0.00	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	0.79	-8.46	3	3	0	61	228.247	2	↓ MOL2 SDF SMILES Flexibase

704424

Analogs

2146592
4187230
4491418
4491419
4731235

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	10000	0.25	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	10000	0.25	Functional ≤ 10μM
Z80539-1-O	T98G (Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10000	0.25	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	10000	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.52	10.03	-13.03	1	4	0	60	382.5	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80682
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80682' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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