ZINC 12

Analogs

3917708

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Vendors

• IBScreen Bioactives

  • Bio-0029

• MicroSource Pharmakon

  • 01505483

• MicroSource US Drugs

  • 01505483

• Prestwick Chemical

  • Prestw-438
  • 438

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 (Ų)	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

Analogs

3830631

Draw Identity 99% 90% 80% 70%

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 (Ų)	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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1222151

• Molport

  • MolPort-001-933-059

• IBScreen Bioactives

  • Bio-0182

• Mcule

  • MCULE-2609488772

• Toslab

  • 148623

And 3 More

Activity (Go SEA)

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 2), Other	Other	7200	0.26	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	5.65	-15.74	1	7	0	83	380.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.41	-41.24	0	7	-1	86	379.344	3	↓ MOL2 SDF SMILES Flexibase

Analogs

5670074

5670075

5854749

13783532

689799

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL372993

• Vitas-M BB

  • BBL033815

• eMolecules

  • 779288

• Molport

  • MolPort-005-945-078

• AK Scientific

  • Q233

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	100	0.34	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	250	0.32	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	3100	0.27	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	64	0.35	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	80	0.34	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	82	0.34	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	56	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	2.84	-16.7	2	8	0	104	400.383	3	↓ MOL2 SDF SMILES Flexibase

Analogs

4098919

4098920

4475321

11682059

16969582

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK801918

• Vitas-M BB

  • BBL033695

• eMolecules

  • 531049

• Acros Organics

  • 22841

• Aldrich CPR

  • S284386|ALDRICH

And 52 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.37	Binding ≤ 10μM
O46399-1-E	Beta Tubulin (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
Q862F3-2-E	Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q9MZB0-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.27	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1560	0.27	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBG1-1-E	Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Z100695-1-O	WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other	Other	4800	0.25	Functional ≤ 10μM
Z101973-1-O	Paracentrotus Lividus (cluster #1 Of 1), Other	Other	500	0.29	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	10000	0.23	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	12	0.37	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	50	0.34	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	3	0.40	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	100	0.33	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.40	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	500	0.29	Functional ≤ 10μM
Z80110-1-O	CV-1 (Kidney Cells) (cluster #1 Of 2), Other	Other	29	0.35	Functional ≤ 10μM
Z80121-1-O	DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.36	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	52	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2750	0.26	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	8100	0.24	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	50	0.34	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	30	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.24	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	14	0.37	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	460	0.30	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.34	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	13	0.37	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	18	0.36	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	29	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7630	0.24	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	9	0.38	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	13	0.37	Functional ≤ 10μM
Z80847-1-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other	Other	7	0.38	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	60	0.34	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	7	0.38	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	17	0.36	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	500	0.29	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8	0.38	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other	Other	150	0.32	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	16	0.36	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	69	0.33	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	8	0.38	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1000	0.28	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 1), Other	Other	150	0.32	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	34	0.35	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	23	0.36	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	5	0.39	ADME/T ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other	Other	9	0.38	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	31	0.35	ADME/T ≤ 10μM
VE2-1-V	Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral	Viruses	1050	0.28	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	4.95	-16.81	1	8	0	93	414.41	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-023-220-685

• AK Scientific

  • W1846

• Ambinter

  • Amb19742213

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	25	0.37	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	25	0.37	Functional ≤ 10μM
Z80110-1-O	CV-1 (Kidney Cells) (cluster #1 Of 2), Other	Other	6	0.40	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6	0.40	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	10	0.39	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6	0.40	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	8	0.39	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	9	0.39	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	7	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	32	0.36	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	30	0.36	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	8.11	-17.36	0	7	0	72	398.411	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-003-846-012

• Active BioPharma

  • 179

• AK Scientific

  • Y0443

• APIChem

  • AC-5280

• Ark Pharm Building Blocks

  • AK128410

And 25 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.35	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.35	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	530	0.38	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.46	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.34	Binding ≤ 10μM
Q25270-2-E	Beta Tubulin (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.35	Functional ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Functional ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4920	0.32	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
TBB3-3-E	Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB4A-3-E	Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB4B-3-E	Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB8-3-E	Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
Z100495-1-O	BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z100742-1-O	MeWo (Melanoma Cells) (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	188	0.41	Functional ≤ 10μM
Z103208-1-O	AU565 (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z103407-2-O	SW1990 (cluster #2 Of 2), Other	Other	250	0.40	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 2), Other	Other	2000	0.35	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	18	0.47	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	4	0.51	Functional ≤ 10μM
Z80013-2-O	A10 (cluster #2 Of 2), Other	Other	7	0.50	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	5	0.51	Functional ≤ 10μM
Z80064-4-O	CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other	Other	2	0.53	Functional ≤ 10μM
Z80071-2-O	CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other	Other	2	0.53	Functional ≤ 10μM
Z80099-3-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	2756	0.34	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	36	0.45	Functional ≤ 10μM
Z80121-1-O	DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	124	0.42	Functional ≤ 10μM
Z80125-9-O	DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other	Other	9	0.49	Functional ≤ 10μM
Z80136-2-O	FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other	Other	42	0.45	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	4	0.51	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	94	0.43	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	5	0.51	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	8	0.49	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3	0.52	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8	0.49	Functional ≤ 10μM
Z80229-1-O	MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	2	0.53	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	13	0.48	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	5	0.51	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	82	0.43	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	9	0.49	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	16	0.47	Functional ≤ 10μM
Z80353-1-O	OVCAR (cluster #1 Of 1), Other	Other	3	0.52	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3	0.52	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	5400	0.32	Functional ≤ 10μM
Z80471-3-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other	Other	6	0.50	Functional ≤ 10μM
Z80485-3-O	SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other	Other	3	0.52	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	6	0.50	Functional ≤ 10μM
Z80555-1-O	TSGH (cluster #1 Of 1), Other	Other	45	0.45	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	8	0.49	Functional ≤ 10μM
Z80697-3-O	Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other	Other	10	0.49	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2	0.53	Functional ≤ 10μM
Z80792-1-O	Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	9	0.49	Functional ≤ 10μM
Z80798-1-O	CPT30 Cell Line (cluster #1 Of 1), Other	Other	7	0.50	Functional ≤ 10μM
Z80847-3-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z80852-2-O	A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other	Other	4	0.51	Functional ≤ 10μM
Z80874-2-O	CEM (T-cell Leukemia) (cluster #2 Of 7), Other	Other	12	0.48	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	2	0.53	Functional ≤ 10μM
Z80900-1-O	HA22T Cell Line (cluster #1 Of 1), Other	Other	2708	0.34	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	6	0.50	Functional ≤ 10μM
Z80967-2-O	Hone-1 Cell Line (cluster #2 Of 2), Other	Other	7	0.50	Functional ≤ 10μM
Z81001-1-O	TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	38	0.45	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	6	0.50	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	3	0.52	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	2	0.53	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	5	0.51	Functional ≤ 10μM
Z81065-3-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	10	0.49	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5	0.51	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	10	0.49	Functional ≤ 10μM
Z81233-2-O	M21 (Melanoma Cells) (cluster #2 Of 2), Other	Other	4	0.51	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	3	0.52	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	4	0.51	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	43	0.45	Functional ≤ 10μM
Z81331-6-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other	Other	23	0.46	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3	0.52	Functional ≤ 10μM
Z100495-1-O	BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other	Other	4	0.51	ADME/T ≤ 10μM
Z80013-2-O	A10 (cluster #2 Of 2), Other	Other	23	0.46	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.52	ADME/T ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	0	0.00	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	2	0.53	ADME/T ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	0	0.00	ADME/T ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other	Other	5	0.51	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3	0.52	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	5.32	-10.67	1	5	0	57	316.353	6	↓ MOL2 SDF SMILES Flexibase

Analogs

605652

Draw Identity 99% 90% 80% 70%

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Vendors

• eMolecules

  • 27660204

• Aldrich CPR

  • CDS016997|ALDRICH

• Alinda Building Blocks

  • ALBB-028537

• IBScreen Bioactives

  • Bio-0295

• Mcule

  • MCULE-9270578274

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.28	Functional ≤ 10μM
Z80063-1-O	CCRF S-180 (cluster #1 Of 1), Other	Other	30	0.38	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	110	0.35	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	2070	0.28	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	800	0.30	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8	0.40	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	7430	0.26	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	140	0.34	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	150	0.34	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	6	-17.38	1	7	0	83	384.384	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• KeyOrganics Bioactives

  • KS-5148

• Molcan

  • mitomycin-c-str

• NCI Diversity 3

  • 26980

• Toronto Research Chemicals

  • M371900

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 (Ų)	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

Analogs

4212843

607790

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK801462

• Vitas-M BB

  • BBL010108

• Molport

  • MolPort-001-785-612

• Acros Organics

  • 22712

• Active BioPharma

  • 816

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 (Ų)	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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • SYN1115

• Molport BB

  • MolPort-039-062-150

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	371	0.35	Binding ≤ 10μM
M3K9-1-E	Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	591	0.34	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	30	0.41	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	12	0.43	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	330	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	4.2	-10.3	3	8	0	110	372.454	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	4.55	-27.71	4	8	1	112	373.462	3	↓ MOL2 SDF SMILES Flexibase