ZINC 12

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	7000	0.56	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	6200	0.56	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	5200	0.57	Functional ≤ 10μM
Z80285-3-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other	Other	4600	0.57	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	1170	0.64	Functional ≤ 10μM
Z80460-1-O	SCCVII (cluster #1 Of 1), Other	Other	2400	0.61	Functional ≤ 10μM
Z80472-2-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #2 Of 2), Other	Other	2500	0.60	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7430	0.55	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	6290	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)	-3.02	3.72	-17.8	2	6	0	90	178.151	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.02	2.68	-30.84	3	6	1	87	179.159	0	↓ MOL2 SDF SMILES Flexibase

36123126

Analogs

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Vendors

Specs
- AN-584/43292768

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	2840	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	1130	0.32	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	870	0.33	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	6.74	-27.43	3	5	1	54	347.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.39	-10.36	2	5	0	53	346.434	4	↓ MOL2 SDF SMILES Flexibase

18085533

Analogs

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Popular Name: Thioguanine Thioguanine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	870	0.77	Functional ≤ 10μM
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	3897	0.69	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	1240	0.75	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	3900	0.69	Functional ≤ 10μM
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	300	0.83	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	2820	0.71	Functional ≤ 10μM
Z80874-7-O	CEM (T-cell Leukemia) (cluster #7 Of 7), Other	Other	2980	0.70	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)	-0.58	3.49	-22.11	4	5	0	83	167.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.08	-52.15	3	5	-1	80	166.189	0	↓ MOL2 SDF SMILES Flexibase

1641925

Analogs

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Popular Name: Olomoucine Olomoucine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB-1-E	G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-4-E	Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK2-4-E	Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.35	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	7000	0.33	Binding ≤ 10μM
Z104296-2-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other	Other	7000	0.33	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	8000	0.32	Functional ≤ 10μM
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	50	0.46	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	57	0.46	Functional ≤ 10μM
Z80783-1-O	COLO1 (cluster #1 Of 1), Other	Other	87	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)	2.04	6.57	-12.73	3	7	0	88	298.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.85	-30.42	4	7	1	89	299.358	6	↓ MOL2 SDF SMILES Flexibase

1583636

Analogs

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Vendors

NCI Plated 2007
- 357789

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	340	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	440	0.49	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	440	0.49	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	1300	0.46	Functional ≤ 10μM
Z80120-4-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other	Other	1440	0.45	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	550	0.49	Functional ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other	Other	8100	0.40	Functional ≤ 10μM
Z81225-2-O	M109 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	1000	0.47	Functional ≤ 10μM
Z81240-1-O	MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	9650	0.39	Functional ≤ 10μM
Z100094-1-O	MLF (Lung Fibroblast Cells) (cluster #1 Of 1), Other	Other	4900	0.41	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)	0.42	8.58	-23.57	1	2	1	20	233.294	0	↓ MOL2 SDF SMILES Flexibase

1529323

Analogs

6920406

Draw Identity 99% 90% 80% 70%

Popular Name: Methotrexate Methotrexate

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And 72 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B0BL08-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	7	0.35	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	7	0.35	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
Q81R22-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	15	0.33	Binding ≤ 10μM
TYSY-1-B	Thymidylate Synthase (cluster #1 Of 1), Bacterial	Bacteria	1800	0.24	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	26	0.32	Functional ≤ 10μM
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.34	Binding ≤ 10μM
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	33	0.32	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.35	Binding ≤ 10μM
FOLC-1-E	Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.23	Binding ≤ 10μM
PTR1-1-E	Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.31	Binding ≤ 10μM
S19A1-1-E	Folate Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.23	Binding ≤ 10μM
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3600	0.23	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	880	0.26	Binding ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	5520	0.22	Functional ≤ 10μM
Z50266-1-O	Enterococcus Faecium (cluster #1 Of 1), Other	Other	90	0.30	Functional ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	6	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	85	0.30	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	6600	0.22	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	4200	0.23	Functional ≤ 10μM
Z80001-1-O	143B (cluster #1 Of 2), Other	Other	9	0.34	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	16	0.33	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	40	0.31	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	1100	0.25	Functional ≤ 10μM
Z80063-1-O	CCRF S-180 (cluster #1 Of 1), Other	Other	10	0.34	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	8	0.34	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	620	0.26	Functional ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	870	0.26	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	77	0.30	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	45	0.31	Functional ≤ 10μM
Z80132-1-O	EL4 (Thymoma Cells) (cluster #1 Of 2), Other	Other	1570	0.25	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	7	0.35	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	8	0.34	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	4400	0.23	Functional ≤ 10μM
Z80171-1-O	HuTu80 (cluster #1 Of 1), Other	Other	9	0.34	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	26	0.32	Functional ≤ 10μM
Z80192-1-O	KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	42	0.31	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	10	0.34	Functional ≤ 10μM
Z80214-1-O	M14 (Melanoma Cells) (cluster #1 Of 3), Other	Other	32	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	900	0.26	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	78	0.30	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	28	0.32	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	400	0.27	Functional ≤ 10μM
Z80356-1-O	OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	980	0.25	Functional ≤ 10μM
Z80357-1-O	OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	31	0.32	Functional ≤ 10μM
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	66	0.30	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	27	0.32	Functional ≤ 10μM
Z80407-1-O	R1 (cluster #1 Of 1), Other	Other	720	0.26	Functional ≤ 10μM
Z80408-1-O	R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	985	0.25	Functional ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	216	0.28	Functional ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	2600	0.24	Functional ≤ 10μM
Z80410-1-O	R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	2630	0.24	Functional ≤ 10μM
Z80411-1-O	R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	18	0.33	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	40	0.31	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	33	0.32	Functional ≤ 10μM
Z80443-1-O	S180 (Sarcoma Cells) (cluster #1 Of 1), Other	Other	5	0.35	Functional ≤ 10μM
Z80455-1-O	SCC-15 (cluster #1 Of 1), Other	Other	580	0.26	Functional ≤ 10μM
Z80457-1-O	SCC-25 (cluster #1 Of 1), Other	Other	8	0.34	Functional ≤ 10μM
Z80459-1-O	SCC-7 (cluster #1 Of 1), Other	Other	6	0.35	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	36	0.32	Functional ≤ 10μM
Z80488-2-O	SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other	Other	87	0.30	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	15	0.33	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	63	0.31	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	12	0.34	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	22	0.32	Functional ≤ 10μM
Z80568-1-O	UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other	Other	790	0.26	Functional ≤ 10μM
Z80570-3-O	UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other	Other	28	0.32	Functional ≤ 10μM
Z80575-1-O	UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other	Other	191	0.29	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	9	0.34	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.32	Functional ≤ 10μM
Z80657-1-O	A253 Cell Line (cluster #1 Of 1), Other	Other	3000	0.23	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	5	0.35	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	37	0.32	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	78	0.30	Functional ≤ 10μM
Z80752-1-O	Carcinoma Cell Line (cluster #1 Of 1), Other	Other	15	0.33	Functional ≤ 10μM
Z80789-1-O	Colon 38 (cluster #1 Of 1), Other	Other	66	0.30	Functional ≤ 10μM
Z80815-1-O	D54 Cell Line (cluster #1 Of 1), Other	Other	16	0.33	Functional ≤ 10μM
Z80830-1-O	Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other	Other	13	0.33	Functional ≤ 10μM
Z80847-1-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other	Other	31	0.32	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	9740	0.21	Functional ≤ 10μM
Z80890-1-O	H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other	Other	906	0.26	Functional ≤ 10μM
Z80893-1-O	H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other	Other	10	0.34	Functional ≤ 10μM
Z80920-1-O	HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	110	0.30	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	30	0.32	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	25	0.32	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	10	0.34	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.31	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	65	0.30	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	6	0.35	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	6	0.35	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	26	0.32	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	100	0.30	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	43	0.31	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	450	0.27	Functional ≤ 10μM
Z81322-1-O	SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.32	Functional ≤ 10μM
Z81325-1-O	SR (Leukemia Cells) (cluster #1 Of 2), Other	Other	33	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	33	0.32	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	30	0.32	Functional ≤ 10μM
Z80253-1-O	MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other	Other	120	0.29	ADME/T ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	216	0.28	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)	-1.97	6.06	-125.84	5	13	-2	216	452.431	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.97	6.52	-124.82	6	13	-1	217	453.439	9	↓ MOL2 SDF SMILES Flexibase

2371616

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	1100	0.33	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)	7.08	0.34	-12.75	1	2	0	28	363.247	1	↓ MOL2 SDF SMILES Flexibase

6920406

Analogs

1529323

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B0BL08-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	9	0.34	Binding ≤ 10μM
Q81R22-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	15	0.33	Binding ≤ 10μM
TYSY-1-B	Thymidylate Synthase (cluster #1 Of 1), Bacterial	Bacteria	1800	0.24	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	26	0.32	Functional ≤ 10μM
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	33	0.32	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.35	Binding ≤ 10μM
FOLC-1-E	Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.23	Binding ≤ 10μM
PTR1-1-E	Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.31	Binding ≤ 10μM
S19A1-1-E	Folate Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.23	Binding ≤ 10μM
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3600	0.23	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	880	0.26	Binding ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	5520	0.22	Functional ≤ 10μM
Z50266-1-O	Enterococcus Faecium (cluster #1 Of 1), Other	Other	90	0.30	Functional ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	6	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	85	0.30	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	6600	0.22	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	4200	0.23	Functional ≤ 10μM
Z80001-1-O	143B (cluster #1 Of 2), Other	Other	9	0.34	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	16	0.33	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	40	0.31	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	1100	0.25	Functional ≤ 10μM
Z80063-1-O	CCRF S-180 (cluster #1 Of 1), Other	Other	10	0.34	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	8	0.34	Functional ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	870	0.26	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	77	0.30	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	45	0.31	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	8	0.34	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	4400	0.23	Functional ≤ 10μM
Z80171-1-O	HuTu80 (cluster #1 Of 1), Other	Other	9	0.34	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	26	0.32	Functional ≤ 10μM
Z80192-1-O	KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	42	0.31	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	10	0.34	Functional ≤ 10μM
Z80214-1-O	M14 (Melanoma Cells) (cluster #1 Of 3), Other	Other	32	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	900	0.26	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	78	0.30	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	28	0.32	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	400	0.27	Functional ≤ 10μM
Z80356-1-O	OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	980	0.25	Functional ≤ 10μM
Z80357-1-O	OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	31	0.32	Functional ≤ 10μM
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	66	0.30	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	27	0.32	Functional ≤ 10μM
Z80407-1-O	R1 (cluster #1 Of 1), Other	Other	720	0.26	Functional ≤ 10μM
Z80408-1-O	R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	985	0.25	Functional ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	2600	0.24	Functional ≤ 10μM
Z80410-1-O	R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	2630	0.24	Functional ≤ 10μM
Z80411-1-O	R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	18	0.33	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	33	0.32	Functional ≤ 10μM
Z80443-1-O	S180 (Sarcoma Cells) (cluster #1 Of 1), Other	Other	5	0.35	Functional ≤ 10μM
Z80455-1-O	SCC-15 (cluster #1 Of 1), Other	Other	580	0.26	Functional ≤ 10μM
Z80457-1-O	SCC-25 (cluster #1 Of 1), Other	Other	8	0.34	Functional ≤ 10μM
Z80459-1-O	SCC-7 (cluster #1 Of 1), Other	Other	6	0.35	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	36	0.32	Functional ≤ 10μM
Z80488-2-O	SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other	Other	87	0.30	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	15	0.33	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	63	0.31	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	12	0.34	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	22	0.32	Functional ≤ 10μM
Z80568-1-O	UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other	Other	790	0.26	Functional ≤ 10μM
Z80570-3-O	UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other	Other	28	0.32	Functional ≤ 10μM
Z80575-1-O	UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other	Other	191	0.29	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	9	0.34	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.32	Functional ≤ 10μM
Z80657-1-O	A253 Cell Line (cluster #1 Of 1), Other	Other	3000	0.23	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	5	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	78	0.30	Functional ≤ 10μM
Z80752-1-O	Carcinoma Cell Line (cluster #1 Of 1), Other	Other	15	0.33	Functional ≤ 10μM
Z80789-1-O	Colon 38 (cluster #1 Of 1), Other	Other	66	0.30	Functional ≤ 10μM
Z80815-1-O	D54 Cell Line (cluster #1 Of 1), Other	Other	16	0.33	Functional ≤ 10μM
Z80830-1-O	Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other	Other	13	0.33	Functional ≤ 10μM
Z80847-1-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other	Other	31	0.32	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	9740	0.21	Functional ≤ 10μM
Z80890-1-O	H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other	Other	906	0.26	Functional ≤ 10μM
Z80893-1-O	H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other	Other	10	0.34	Functional ≤ 10μM
Z80920-1-O	HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	110	0.30	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	30	0.32	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	25	0.32	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	10	0.34	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	52	0.31	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	65	0.30	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	6	0.35	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	26	0.32	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	100	0.30	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	43	0.31	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	450	0.27	Functional ≤ 10μM
Z81322-1-O	SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.32	Functional ≤ 10μM
Z81325-1-O	SR (Leukemia Cells) (cluster #1 Of 2), Other	Other	33	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	33	0.32	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	30	0.32	Functional ≤ 10μM
Z80409-1-O	R2 (cluster #1 Of 1), Other	Other	216	0.28	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)	-1.97	6.03	-126.53	5	13	-2	216	452.431	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.97	6.57	-124.3	6	13	-1	217	453.439	9	↓ MOL2 SDF SMILES Flexibase

40862501

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-220687

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	52	0.42	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	64	0.42	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	550	0.37	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	135	0.40	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	90	0.41	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)	3.64	7.48	-8.03	3	5	0	75	320.396	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80682-11-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80682-11-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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