ZINC 12

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

9176388

Analogs

70503649

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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

5033987

Analogs

5353756
5561892
13619041
5030876

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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	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

3918087

Analogs

3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

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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

1616841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fascaplysin Fascaplysin

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK4-2-E	Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	550	0.42	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.36	Binding ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	184	0.45	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	630	0.41	Functional ≤ 10μM
Z80021-2-O	A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other	Other	5200	0.35	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	4900	0.35	Functional ≤ 10μM
Z80192-1-O	KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	4600	0.36	Functional ≤ 10μM
Z80214-1-O	M14 (Melanoma Cells) (cluster #1 Of 3), Other	Other	920	0.40	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	1500	0.39	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	9300	0.34	Functional ≤ 10μM
Z80488-1-O	SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other	Other	2000	0.38	Functional ≤ 10μM
Z80498-1-O	SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other	Other	4200	0.36	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	3600	0.36	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4200	0.36	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	5000	0.35	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	600	0.41	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	4200	0.36	Functional ≤ 10μM
Z81245-3-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other	Other	560	0.42	Functional ≤ 10μM
Z81246-2-O	MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	560	0.42	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	360	0.43	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	9600	0.33	Functional ≤ 10μM
Z81281-2-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other	Other	4500	0.36	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	4500	0.36	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	3700	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)	0.28	0.73	-32.06	1	3	1	36	271.299	0	↓ MOL2 SDF SMILES Flexibase

1492386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YC-1 YC-1

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And 3 More

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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	9210	0.31	Binding ≤ 10μM
GCYA1-1-E	Guanylate Cyclase Soluble Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4110	0.33	Functional ≤ 10μM
GCYB1-1-E	Guanylate Cyclase Soluble Beta-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4110	0.33	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	10000	0.30	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	300	0.40	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.35	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1900	0.35	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)	3.68	7.48	-12.63	1	4	0	51	304.349	4	↓ MOL2 SDF SMILES Flexibase

13829439

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80021-2-O	A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other	Other	6800	0.28	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2300	0.30	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	4500	0.29	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	9500	0.27	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	4500	0.29	Functional ≤ 10μM
Z80502-1-O	SNB-78 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	9100	0.27	Functional ≤ 10μM
Z80514-1-O	St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other	Other	5000	0.29	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	8300	0.27	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	3000	0.30	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	2100	0.31	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	1100	0.32	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	4300	0.29	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4400	0.29	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	2600	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)	5.43	11.99	-14.17	1	4	0	59	390.574	11	↓ MOL2 SDF SMILES Flexibase

3812923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amsacrine Amsacrine

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	210	0.33	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	9940	0.25	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.31	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	6400	0.26	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.26	ADME/T ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	5890	0.26	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	600	0.31	Functional ≤ 10μM
Z50460-4-O	Leishmania Major (cluster #4 Of 4), Other	Other	1500	0.29	Functional ≤ 10μM
Z80064-8-O	CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other	Other	139	0.34	Functional ≤ 10μM
Z80084-1-O	CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	520	0.31	Functional ≤ 10μM
Z80085-1-O	CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	1910	0.29	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.45	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	4	0.42	Functional ≤ 10μM
Z80117-2-O	DC3F/AD-II (cluster #2 Of 2), Other	Other	47	0.37	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	120	0.35	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	6	0.41	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	559	0.31	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	23	0.38	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.37	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	75	0.36	Functional ≤ 10μM
Z80227-2-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1165	0.30	Functional ≤ 10μM
Z80244-7-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other	Other	490	0.32	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	150	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	890	0.30	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	60	0.36	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	240	0.33	Functional ≤ 10μM
Z80608-4-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other	Other	180	0.34	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	4310	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3520	0.27	Functional ≤ 10μM
Z80712-7-O	T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other	Other	220	0.33	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	1485	0.29	Functional ≤ 10μM
Z80846-2-O	F460pv8/eto Cell Line (cluster #2 Of 2), Other	Other	40	0.37	Functional ≤ 10μM
Z80889-2-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	210	0.33	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	700	0.31	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	60	0.36	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	100	0.35	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	80	0.35	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	12	0.40	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	901	0.30	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	9500	0.25	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	140	0.34	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1010	0.30	Functional ≤ 10μM
Z81284-2-O	NCI-H647 (cluster #2 Of 2), Other	Other	70	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)	4.91	6.33	-44.52	2	6	0	84	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.83	-16.62	2	6	0	80	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.94	-47.33	1	6	-1	82	392.46	5	↓ MOL2 SDF SMILES Flexibase

5757732

Analogs

36532609
36532611
38495208
5053041
5053042

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ryan Scientific
- 107-58806

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	1	0.48	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1	0.48	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	3	0.46	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	1	0.48	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80438-1-O	RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80570-1-O	UACC-62 (Melanoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	1	0.48	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z81245-4-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other	Other	1	0.48	Functional ≤ 10μM
Z81246-1-O	MDA-N (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81280-3-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z81283-2-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1	0.48	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)	1.54	4.92	-12.41	1	7	0	95	366.41	5	↓ MOL2 SDF SMILES Flexibase

3938684

Analogs

3977873
3977874
3977875
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.20	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
Z100733-1-O	CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	200	0.22	Functional ≤ 10μM
Z100752-1-O	Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2900	0.18	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	3920	0.18	Functional ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	130	0.23	Functional ≤ 10μM
Z103413-1-O	SW948 (cluster #1 Of 1), Other	Other	1300	0.20	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5012	0.18	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	990	0.20	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	530	0.21	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2150	0.19	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	360	0.21	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	9000	0.17	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	2	0.29	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1200	0.20	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	100	0.23	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	350	0.22	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	380	0.21	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5160	0.18	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	970	0.20	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	750	0.20	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6600	0.17	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	800	0.20	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	522	0.21	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	567	0.21	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	834	0.20	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2300	0.19	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	878	0.20	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	600	0.21	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	65	0.24	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	0	0.00	Functional ≤ 10μM
Z80288-1-O	MOVP-3 (cluster #1 Of 1), Other	Other	7550	0.17	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	1250	0.20	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	1500	0.19	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.24	Functional ≤ 10μM
Z80390-2-O	PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other	Other	7800	0.17	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	220	0.22	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1330	0.20	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	150	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	300	0.22	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	5720	0.17	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	850	0.20	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	2500	0.19	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	275	0.22	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	4900	0.18	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	90	0.23	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	2160	0.19	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.21	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	3480	0.18	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	140	0.23	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	1320	0.20	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	240	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	9980	0.17	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	160	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	3667	0.18	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	740	0.20	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	591	0.21	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	820	0.20	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1590	0.19	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	1192	0.20	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	550	0.21	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	9500	0.17	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	4900	0.18	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	90	0.23	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	500	0.21	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	3250	0.18	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	985	0.20	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	160	0.23	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	800	0.20	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	700	0.21	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	410	0.21	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	790	0.20	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	180	0.22	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	577	0.21	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	8930	0.17	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	700	0.21	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	240	0.22	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	80	0.24	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	900	0.20	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	300	0.22	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	3930	0.18	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)	0.70	-7.49	-18.52	3	13	0	160	588.562	5	↓ MOL2 SDF SMILES Flexibase

1543873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vorinostat Vorinostat

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAH-1-B	Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial	Bacteria	1300	0.43	Binding ≤ 10μM
B1WBY8-1-E	Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	72	0.53	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
HDAC1-3-E	Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC2-4-E	Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	921	0.44	Binding ≤ 10μM
HDAC3-2-E	Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC4-2-E	Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
HDAC6-2-E	Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	90	0.52	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	65	0.53	Binding ≤ 10μM
NCOR2-1-E	Nuclear Receptor Corepressor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
Q5RJZ2-1-E	Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
Q7K6A1-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.52	Binding ≤ 10μM
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
Q99P97-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
Q9XYC7-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.53	Binding ≤ 10μM
Q9ZTP8-1-E	Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.55	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
Q94F81-2-E	Histone Deacetylase HD2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.54	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	170	0.50	Functional ≤ 10μM
Z103205-2-O	A431 (cluster #2 Of 4), Other	Other	4200	0.40	Functional ≤ 10μM
Z103348-2-O	NCI-H2122 (cluster #2 Of 2), Other	Other	7500	0.38	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	820	0.45	Functional ≤ 10μM
Z50425-5-O	Plasmodium Falciparum (cluster #5 Of 22), Other	Other	800	0.45	Functional ≤ 10μM
Z80054-4-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	8100	0.38	Functional ≤ 10μM
Z80064-7-O	CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other	Other	950	0.44	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	2120	0.42	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	1200	0.44	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	2400	0.41	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	2000	0.42	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	750	0.45	Functional ≤ 10μM
Z80224-6-O	MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other	Other	8500	0.37	Functional ≤ 10μM
Z80244-1-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other	Other	5000	0.39	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	2500	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6500	0.38	Functional ≤ 10μM
Z80418-9-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other	Other	760	0.45	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	2100	0.42	Functional ≤ 10μM
Z80493-3-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #3 Of 6), Other	Other	2500	0.41	Functional ≤ 10μM
Z80513-1-O	SQ20B (cluster #1 Of 1), Other	Other	3000	0.41	Functional ≤ 10μM
Z80514-1-O	St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other	Other	5200	0.39	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	868	0.45	Functional ≤ 10μM
Z80838-1-O	EOL1 (Eosinophilic Cells) (cluster #1 Of 1), Other	Other	1000	0.44	Functional ≤ 10μM
Z80857-1-O	Friend Leukemia Cell Line (cluster #1 Of 2), Other	Other	990	0.44	Functional ≤ 10μM
Z80874-3-O	CEM (T-cell Leukemia) (cluster #3 Of 7), Other	Other	1900	0.42	Functional ≤ 10μM
Z80877-1-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other	Other	7240	0.38	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	2060	0.42	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	900	0.45	Functional ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	9300	0.37	Functional ≤ 10μM
Z81024-2-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other	Other	3448	0.40	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	2600	0.41	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	2300	0.42	Functional ≤ 10μM
Z81170-3-O	LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other	Other	580	0.46	Functional ≤ 10μM
Z81184-5-O	LOX IMVI (Melanoma Cells) (cluster #5 Of 5), Other	Other	1300	0.43	Functional ≤ 10μM
Z81245-4-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other	Other	1900	0.42	Functional ≤ 10μM
Z81247-6-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other	Other	460	0.47	Functional ≤ 10μM
Z81252-6-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other	Other	2200	0.42	Functional ≤ 10μM
Z81280-3-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other	Other	3480	0.40	Functional ≤ 10μM
Z81281-4-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #4 Of 5), Other	Other	383	0.47	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	832	0.45	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	600	0.46	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3900	0.40	Functional ≤ 10μM
Z80957-2-O	HMEC (Microvascular Endothelial Cells) (cluster #2 Of 2), Other	Other	1300	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)	2.47	4.41	-18.87	3	5	0	78	264.325	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z81280
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 'Z81280' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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