ZINC 12

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

Physical Representations

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

1115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorambucil Chlorambucil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	2580	0.41	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	9500	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.37	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5800	0.39	Functional ≤ 10μM
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	5100	0.39	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	36	0.55	Functional ≤ 10μM
Z80113-1-O	Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other	Other	1360	0.43	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9000	0.37	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4500	0.39	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1700	0.43	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	790	0.45	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	6300	0.38	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	7500	0.38	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	600	0.46	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	7900	0.38	Functional ≤ 10μM
Z81017-5-O	WiDr (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	7130	0.38	Functional ≤ 10μM
Z81235-1-O	M4Beu Cell Line (cluster #1 Of 1), Other	Other	5100	0.39	Functional ≤ 10μM
Z80362-2-O	P388 (Lymphoma Cells) (cluster #2 Of 2), Other	Other	6750	0.38	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	10.01	-47.87	0	3	-1	43	303.209	9	↓ MOL2 SDF SMILES Flexibase

214611

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	7980	0.32	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2610	0.36	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	1880	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)	4.12	1.95	-11.22	0	3	0	35	294.35	3	↓ MOL2 SDF SMILES Flexibase

38141396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitomycin C Mitomycin C

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

Physical Representations

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

1612328

Analogs

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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	1400	0.36	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.33	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.33	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	50	0.44	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	70	0.44	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	13	0.48	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	110	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	1.18	-12.38	1	5	0	57	318.369	7	↓ MOL2 SDF SMILES Flexibase

26840105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-193053 LS-193053

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Vendors

Chembo Pharma
- KB-78030

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-2-E	Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	45	0.47	Binding ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	125	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	5.53	-51.77	2	5	1	53	295.366	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	3.06	-13.85	1	5	0	52	294.358	1	↓ MOL2 SDF SMILES Flexibase

3861205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Nitrochalcone 4-Nitrochalcone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	6000	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	7580	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	2.78	-11.54	0	4	0	62	253.257	4	↓ MOL2 SDF SMILES Flexibase

621853

Analogs

4212843
607790

Draw Identity 99% 90% 80% 70%

Popular Name: Colchicine Colchicine

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

Physical Representations

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

4217560

Analogs

5430822
5430826
6091415
16941331

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	94	0.58	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	10000	0.41	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	7500	0.42	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	6400	0.43	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	9320	0.41	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1010	0.49	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	5290	0.43	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	7400	0.42	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8490	0.42	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	5200	0.44	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	850	0.50	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2200	0.47	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	8200	0.42	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	5700	0.43	Functional ≤ 10μM
Z81166-1-O	LLC Cell Line (cluster #1 Of 1), Other	Other	1500	0.48	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	4760	0.44	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	1840	0.47	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	890	0.50	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	5290	0.43	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6390	0.43	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	850	0.50	ADME/T ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 2), Other	Other	510	0.52	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	4760	0.44	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.52	-8.8	-12.79	5	7	0	126	260.271	3	↓ MOL2 SDF SMILES Flexibase

598610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: UK 1 UK 1

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Vendors

Tractus
- TRA0027147

Activity (Go SEA)

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

Physical Representations

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

1686158

Analogs

13130927

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 104956

Activity (Go SEA)

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

Physical Representations

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

13130927

Analogs

1686158

Draw Identity 99% 90% 80% 70%

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Vendors

None

Activity (Go SEA)

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

Physical Representations

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

598852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trimetrexate Trimetrexate

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Vendors

Activity (Go SEA)

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

Physical Representations

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

5502551

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 678932

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	6600	0.32	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)	1.43	5.85	-52.28	3	6	1	75	310.381	5	↓ MOL2 SDF SMILES Flexibase

16980597

Analogs

4621972

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

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

Physical Representations

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

4621972

Analogs

7586807
13137527
16980597

Draw Identity 99% 90% 80% 70%

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Vendors

And 6 More

Activity (Go SEA)

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

Physical Representations

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

5724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-275292

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	269	0.40	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	218	0.41	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	415	0.39	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	185	0.41	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	19	0.47	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	47	0.45	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	338	0.39	Functional ≤ 10μM
Z80461-1-O	SCL-1 (cluster #1 Of 1), Other	Other	383	0.39	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	31	0.46	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	320	0.40	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	213	0.41	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	47	0.45	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	192	0.41	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	470	0.39	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	428	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	1.81	-10.68	1	5	0	65	316.353	7	↓ MOL2 SDF SMILES Flexibase

1539879

Analogs

13558395

Draw Identity 99% 90% 80% 70%

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	8000	0.42	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7600	0.42	Functional ≤ 10μM
Z80096-2-O	CHO-TAX 5-6 (cluster #2 Of 2), Other	Other	3100	0.45	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	9100	0.42	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3600	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3300	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4100	0.44	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.44	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	6300	0.43	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	6200	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	-1.33	-9.94	2	3	0	41	254.761	4	↓ MOL2 SDF SMILES Flexibase

1736111

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Otava (Virtual)
- 10017123

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	6300	0.43	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7200	0.42	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5500	0.43	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3000	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	6200	0.43	Functional ≤ 10μM
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	7300	0.42	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5300	0.43	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	6100	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	-2.34	-10.99	2	3	0	41	248.713	3	↓ MOL2 SDF SMILES Flexibase

3861768

Analogs

4245667
4245668
4245669
4245670
11592974

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Azacytidine 5-Azacytidine

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Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	630	0.51	Functional ≤ 10μM
Z80166-2-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other	Other	3800	0.45	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	409	0.53	Functional ≤ 10μM
Z80224-9-O	MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other	Other	6780	0.43	Functional ≤ 10μM
Z80362-6-O	P388 (Lymphoma Cells) (cluster #6 Of 8), Other	Other	5000	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.34	-4.76	-53.63	6	9	1	145	245.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.34	-5.25	-19.49	5	9	0	144	244.207	2	↓ MOL2 SDF SMILES Flexibase

1623474

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 162081

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	10000	0.44	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	10000	0.44	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	5500	0.46	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	5000	0.46	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	5100	0.46	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	7300	0.45	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	10000	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	-2.61	-10.36	2	3	0	41	238.718	3	↓ MOL2 SDF SMILES Flexibase

3917708

Analogs

3918087
3938704
3995925
3995927
3995929

Draw Identity 99% 90% 80% 70%

Popular Name: Daunorubicin Daunorubicin

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1900	0.21	Binding ≤ 10μM
Z50460-3-O	Leishmania Major (cluster #3 Of 4), Other	Other	380	0.24	Functional ≤ 10μM
Z80014-1-O	A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other	Other	3000	0.20	Functional ≤ 10μM
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	3000	0.20	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	63	0.27	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	9	0.30	Functional ≤ 10μM
Z80060-1-O	CAPAN-1 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	390	0.24	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	390	0.24	Functional ≤ 10μM
Z80134-1-O	EVSA-T (cluster #1 Of 1), Other	Other	2000	0.21	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	5	0.31	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	400	0.24	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	15	0.29	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	7	0.30	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	40	0.27	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	60	0.27	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.21	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	36	0.27	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	70	0.26	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	2000	0.21	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	1	0.33	Functional ≤ 10μM
Z80335-2-O	NHDF (cluster #2 Of 2), Other	Other	404	0.24	Functional ≤ 10μM
Z80342-1-O	NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	4	0.31	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	390	0.24	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3	0.31	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	40	0.27	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	440	0.23	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	600	0.23	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	1600	0.21	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	2000	0.21	Functional ≤ 10μM
Z80571-1-O	UCLA P-3 (cluster #1 Of 1), Other	Other	730	0.23	Functional ≤ 10μM
Z80585-1-O	WALKER (cluster #1 Of 1), Other	Other	47	0.27	Functional ≤ 10μM
Z80606-1-O	YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other	Other	7	0.30	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	100	0.26	Functional ≤ 10μM
Z80957-1-O	HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other	Other	98	0.26	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	7000	0.19	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	700	0.23	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	380	0.24	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	83	0.26	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	640	0.23	Functional ≤ 10μM
Z81133-1-O	L1210 (1565) (cluster #1 Of 1), Other	Other	16	0.29	Functional ≤ 10μM
Z81159-1-O	Lewis Cell Line (cluster #1 Of 1), Other	Other	61	0.27	Functional ≤ 10μM
Z81227-1-O	M-19 Cell Line (cluster #1 Of 1), Other	Other	2000	0.21	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	977	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2960	0.20	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	250	0.24	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	8600	0.19	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	880	0.22	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	2500	0.21	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)	0.90	1.34	-54.26	7	11	1	187	528.534	4	↓ MOL2 SDF SMILES Flexibase

5838765

Analogs

16958930

Draw Identity 99% 90% 80% 70%

Popular Name: NSC 687852 NSC 687852

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	5730	0.24	Functional ≤ 10μM
Z80362-7-O	P388 (Lymphoma Cells) (cluster #7 Of 8), Other	Other	50	0.33	Functional ≤ 10μM
Z80874-3-O	CEM (T-cell Leukemia) (cluster #3 Of 7), Other	Other	260	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	3.01	-19.61	0	9	0	129	419.393	5	↓ MOL2 SDF SMILES Flexibase

1699664

Analogs

1704141

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 107545
Otava (Virtual)
- 10017083

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	6400	0.48	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	6400	0.48	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	2500	0.52	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	2700	0.52	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3200	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.49	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5000	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	-2.01	-10.08	2	3	0	41	226.707	4	↓ MOL2 SDF SMILES Flexibase

27759838

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Otava (Virtual)
- 10017158

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	10000	0.47	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	8800	0.47	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	8800	0.47	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	8600	0.47	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	4.75	-13.93	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

27757740

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Otava (Virtual)
- 9033141

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	8700	0.47	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5400	0.49	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3500	0.51	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3800	0.51	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3500	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	4200	0.50	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	7200	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)	2.88	4.75	-14.02	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

1699666

Analogs

Draw Identity 99% 90% 80% 70%

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	10000	0.50	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	9000	0.50	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	4600	0.53	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	8100	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	10000	0.50	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	10000	0.50	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	-3.22	-9.82	2	3	0	41	277.549	3	↓ MOL2 SDF SMILES Flexibase

116005

Analogs

36803811

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-6-O	P388 (Lymphoma Cells) (cluster #6 Of 8), Other	Other	35	0.55	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	-1.79	-9.47	1	3	0	37	289.791	4	↓ MOL2 SDF SMILES Flexibase

7546

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	9	0.56	Functional ≤ 10μM
Z80362-6-O	P388 (Lymphoma Cells) (cluster #6 Of 8), Other	Other	5	0.58	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	5	0.58	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)	4.14	-1.19	-9.46	1	3	0	37	303.818	4	↓ MOL2 SDF SMILES Flexibase

27882067

Analogs

37862706

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-6-O	P388 (Lymphoma Cells) (cluster #6 Of 8), Other	Other	29	0.56	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)	3.76	8.71	-9.91	1	3	0	38	289.791	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.14	-33.42	2	3	1	39	290.799	4	↓ MOL2 SDF SMILES Flexibase

2719607

Analogs

Draw Identity 99% 90% 80% 70%

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	7300	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.29	-10.61	2	5	0	66	273.727	4	↓ MOL2 SDF SMILES Flexibase

2560264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: K-252C K-252C

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
AMPH-1-B	Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
CTRB1-3-E	Beta-chymotrypsin (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.29	Binding ≤ 10μM
GLI1-1-E	Zinc Finger Protein GLI1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.34	Binding ≤ 10μM
GLI2-1-E	Zinc Finger Protein GLI2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.32	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.42	Binding ≤ 10μM
KCC2A-1-E	CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2B-1-E	CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2D-1-E	CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2G-1-E	CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KGP1-1-E	CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	650	0.36	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCD1-2-E	Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCD3-2-E	Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCI-2-E	Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
M3K11-1-E	Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.43	Binding ≤ 10μM
M3K9-1-E	Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	138	0.40	Binding ≤ 10μM
MYLK-1-E	Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	830	0.35	Binding ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	4800	0.31	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	4000	0.31	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	1720	0.34	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	3200	0.32	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)	3.63	6.35	-15.15	3	4	0	61	311.344	0	↓ MOL2 SDF SMILES Flexibase

34096708

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	500	0.32	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	2300	0.28	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	700	0.31	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	600	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)	3.05	10.78	-8.36	2	8	0	94	378.436	2	↓ MOL2 SDF SMILES Flexibase

3918087

Analogs

3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

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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
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

38153032

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-3-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other	Other	3570	0.35	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	3570	0.35	Functional ≤ 10μM
Z80485-3-O	SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other	Other	3570	0.35	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	3570	0.35	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	3570	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)	6.66	13.46	-5.43	0	0	0	0	280.37	2	↓ MOL2 SDF SMILES Flexibase

38212689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Fluorouracil 5-Fluorouracil

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Vendors

And 75 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-3-E	Thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	7000	0.80	Binding ≤ 10μM
Z103205-4-O	A431 (cluster #4 Of 4), Other	Other	18	1.20	Functional ≤ 10μM
Z103419-1-O	UACC-812 (cluster #1 Of 2), Other	Other	3100	0.86	Functional ≤ 10μM
Z50425-14-O	Plasmodium Falciparum (cluster #14 Of 22), Other	Other	7943	0.79	Functional ≤ 10μM
Z80035-6-O	B16 (Melanoma Cells) (cluster #6 Of 7), Other	Other	8730	0.79	Functional ≤ 10μM
Z80054-2-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	1500	0.91	Functional ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	5000	0.82	Functional ≤ 10μM
Z80088-4-O	CHO (Ovarian Cells) (cluster #4 Of 4), Other	Other	5000	0.82	Functional ≤ 10μM
Z80101-1-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1100	0.93	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	6000	0.81	Functional ≤ 10μM
Z80125-6-O	DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other	Other	4800	0.83	Functional ≤ 10μM
Z80136-3-O	FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other	Other	180	1.05	Functional ≤ 10μM
Z80156-6-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other	Other	9500	0.78	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	9450	0.78	Functional ≤ 10μM
Z80166-8-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other	Other	7300	0.80	Functional ≤ 10μM
Z80186-7-O	K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other	Other	2400	0.87	Functional ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	8320	0.79	Functional ≤ 10μM
Z80193-8-O	L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other	Other	970	0.94	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	9600	0.78	Functional ≤ 10μM
Z80268-1-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	2500	0.87	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3000	0.86	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	4400	0.83	Functional ≤ 10μM
Z80362-5-O	P388 (Lymphoma Cells) (cluster #5 Of 8), Other	Other	609	0.97	Functional ≤ 10μM
Z80390-6-O	PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other	Other	16	1.21	Functional ≤ 10μM
Z80485-4-O	SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other	Other	4500	0.83	Functional ≤ 10μM
Z80490-4-O	SK-MES-1 (cluster #4 Of 4), Other	Other	310	1.01	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	5700	0.82	Functional ≤ 10μM
Z80526-3-O	SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	8100	0.79	Functional ≤ 10μM
Z80532-5-O	T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other	Other	4100	0.84	Functional ≤ 10μM
Z80583-6-O	Vero (Kidney Cells) (cluster #6 Of 7), Other	Other	6810	0.80	Functional ≤ 10μM
Z80641-1-O	791T Cell Line (cluster #1 Of 1), Other	Other	5500	0.82	Functional ≤ 10μM
Z80653-2-O	9L (Glioma Cells) (cluster #2 Of 2), Other	Other	1000	0.93	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	9200	0.78	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	3900	0.84	Functional ≤ 10μM
Z80712-5-O	T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other	Other	600	0.97	Functional ≤ 10μM
Z80724-1-O	C170 Cell Line (cluster #1 Of 1), Other	Other	2000	0.89	Functional ≤ 10μM
Z80742-2-O	C6 (Glioma Cells) (cluster #2 Of 3), Other	Other	6100	0.81	Functional ≤ 10μM
Z80874-5-O	CEM (T-cell Leukemia) (cluster #5 Of 7), Other	Other	9230	0.78	Functional ≤ 10μM
Z80928-7-O	HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other	Other	8510	0.79	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	9200	0.78	Functional ≤ 10μM
Z81024-6-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other	Other	8500	0.79	Functional ≤ 10μM
Z81034-5-O	A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other	Other	7210	0.80	Functional ≤ 10μM
Z81041-1-O	Prostatic Carcinoma Cells (cluster #1 Of 2), Other	Other	6400	0.81	Functional ≤ 10μM
Z81043-2-O	N592 (cluster #2 Of 2), Other	Other	5400	0.82	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	3600	0.85	Functional ≤ 10μM
Z81115-6-O	KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other	Other	4460	0.83	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	6200	0.81	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	4900	0.83	Functional ≤ 10μM
Z81247-7-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other	Other	9700	0.78	Functional ≤ 10μM
Z81252-9-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other	Other	9600	0.78	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	2700	0.87	Functional ≤ 10μM
Z81331-3-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	9000	0.78	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	9710	0.78	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other	Other	160	1.06	ADME/T ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	7940	0.79	ADME/T ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other	Other	560	0.97	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	200	1.04	ADME/T ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	400	1.00	ADME/T ≤ 10μM
Z80928-2-O	HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other	Other	2040	0.89	ADME/T ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other	Other	570	0.97	ADME/T ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	6610	0.81	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)	DL
Ref Reference (pH 7)	-0.59	-1.23	-13.33	2	4	0	66	130.078	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	-4	-48.58	1	4	-1	69	129.07	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	-3.14	-32.57	1	4	-1	69	129.07	↓ MOL2 SDF SMILES Flexibase

6718458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Genz 644282 Genz 644282

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Vendors

Ryan Scientific
- 101-94164
Ryan Scientific BB
- 093-62538

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	22	0.36	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	0	0.00	Functional ≤ 10μM
Z80799-1-O	RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other	Other	250	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)	2.79	-1.58	-46.01	2	8	1	88	408.434	5	↓ MOL2 SDF SMILES Flexibase

3812888

Analogs

22056448
22056453
31474612
1552220

Draw Identity 99% 90% 80% 70%

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And 54 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.31	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6850	0.22	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9800	0.21	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9660	0.21	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.22	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	143	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6300	0.22	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Functional ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6460	0.22	ADME/T ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	800	0.26	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	800	0.26	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	300	0.28	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	47	0.31	Functional ≤ 10μM
Z80133-1-O	EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other	Other	5800	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	53	0.31	Functional ≤ 10μM
Z80232-1-O	MCF7-VP (cluster #1 Of 1), Other	Other	12	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3100	0.23	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	5	0.35	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.35	Functional ≤ 10μM
Z80773-1-O	CHRC/5 Cell Line (cluster #1 Of 1), Other	Other	3000	0.23	Functional ≤ 10μM
Z80774-1-O	CHRC5 Cell Line (cluster #1 Of 1), Other	Other	1200	0.25	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	500	0.27	Functional ≤ 10μM
Z81008-1-O	Human Breast Cancer Cell Lines (cluster #1 Of 1), Other	Other	2400	0.24	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	700	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	12.51	-58.32	1	6	1	65	455.619	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.19	-15.26	0	6	0	64	454.611	13	↓ MOL2 SDF SMILES Flexibase

598089

Analogs

34527023

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-751 ABT-751

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Vendors

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	2200	0.30	Functional ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2200	0.30	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3100	0.30	Functional ≤ 10μM
TBB2B-2-E	Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2200	0.30	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	1111	0.32	Functional ≤ 10μM
Z80125-4-O	DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other	Other	839	0.33	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	340	0.35	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	190	0.36	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	786	0.33	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	960	0.32	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	350	0.35	Functional ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	170	0.36	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	160	0.37	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	658	0.33	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	270	0.35	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	190	0.36	Functional ≤ 10μM
Z81335-4-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other	Other	340	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)	3.33	3.28	-12.76	3	7	0	101	371.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	3.22	-44.02	2	7	-1	103	370.41	6	↓ MOL2 SDF SMILES Flexibase

13042892

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	7140	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.31	-39.24	0	8	-1	128	234.147	2	↓ MOL2 SDF SMILES Flexibase

28957896

Analogs

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Chemstep
- 79170

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	1430	0.45	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)	-0.04	4.7	-19.55	1	5	0	76	244.25	2	↓ MOL2 SDF SMILES Flexibase

12354940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ARCYRIAFLAVIN A ARCYRIAFLAVIN A

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNB1-2-E	G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1130	0.33	Binding ≤ 10μM
CCNB2-2-E	G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1130	0.33	Binding ≤ 10μM
CCNB3-2-E	G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1130	0.33	Binding ≤ 10μM
CCNE1-2-E	G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.34	Binding ≤ 10μM
CCNE2-2-E	G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.34	Binding ≤ 10μM
CDK1-3-E	Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	1130	0.33	Binding ≤ 10μM
CDK2-2-E	Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic	Eukaryotes	900	0.34	Binding ≤ 10μM
KCC2A-1-E	CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.43	Binding ≤ 10μM
KCC2B-1-E	CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.43	Binding ≤ 10μM
KCC2D-1-E	CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.43	Binding ≤ 10μM
KCC2G-1-E	CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.43	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCD1-2-E	Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCD3-2-E	Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCI-2-E	Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	550	0.35	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	163	0.38	Binding ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	200	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	4000	0.30	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	850	0.34	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	590	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)	3.75	5.67	-11.48	3	5	0	82	325.327	0	↓ MOL2 SDF SMILES Flexibase

4042308

Analogs

4046859
4175546
4701523
4900751
16954456

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5900	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	9900	0.37	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	8700	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	5.7	-9.81	1	3	0	47	254.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.47	-45.76	0	3	-1	49	253.277	4	↓ MOL2 SDF SMILES Flexibase

4428581

Analogs

15924504

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And 16 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	6850	0.40	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)	3.78	6.83	-10.77	1	2	0	37	258.704	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	7.6	-45.24	0	2	-1	40	257.696	3	↓ MOL2 SDF SMILES Flexibase

3979155

Analogs

4517652
4823972

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.36	Binding ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	9	0.42	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	410	0.33	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9	0.42	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	4100	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	18	0.40	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	12	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	110	0.36	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	280	0.34	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	148	0.35	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	981	0.31	Functional ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	700	0.32	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	30	0.39	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	829	0.32	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	3.91	-13.24	2	7	102	364.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.5	-56.32	2	7	102	364.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.82	-55.03	2	7	104	364.357	1	↓ MOL2 SDF SMILES Flexibase

5944613

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	7890	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	0.04	-10.13	1	2	0	37	293.149	3	↓ MOL2 SDF SMILES Flexibase

4175523

Analogs

13319955

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6130	0.43	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3120	0.45	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)	3.33	6.4	-8.67	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.17	-44.09	0	2	-1	40	223.251	3	↓ MOL2 SDF SMILES Flexibase

13474160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014671 DNC014671

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.39	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.39	Functional ≤ 10μM
Z80099-3-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	4860	0.32	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	83	0.43	Functional ≤ 10μM
Z80125-9-O	DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other	Other	34	0.45	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	31	0.46	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	560	0.38	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	41	0.45	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	437	0.39	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	394	0.39	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	10	0.49	Functional ≤ 10μM
Z80555-1-O	TSGH (cluster #1 Of 1), Other	Other	170	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	300	0.40	Functional ≤ 10μM
Z80798-1-O	CPT30 Cell Line (cluster #1 Of 1), Other	Other	37	0.45	Functional ≤ 10μM
Z80900-1-O	HA22T Cell Line (cluster #1 Of 1), Other	Other	3706	0.33	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	33	0.46	Functional ≤ 10μM
Z80967-2-O	Hone-1 Cell Line (cluster #2 Of 2), Other	Other	87	0.43	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	35	0.45	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	30	0.46	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	28	0.46	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	4.04	-11.69	1	6	0	74	318.325	6	↓ MOL2 SDF SMILES Flexibase

2572657

Analogs

11682059
16969582
16970298

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6000	0.24	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	6000	0.24	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6000	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	4.99	-16.82	1	8	0	93	414.41	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80362
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 'Z80362' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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Embed Link to Results

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