ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53683112

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	32	0.58	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	637	0.48	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)	3.38	11.17	-9.17	0	2	0	18	234.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	11.69	-35.71	1	2	1	19	235.31	3	↓ MOL2 SDF SMILES Flexibase

301614

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	779	0.50	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	262	0.54	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)	3.49	9.72	-9.05	0	2	0	18	222.291	2	↓ MOL2 SDF SMILES Flexibase

169811

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39378571

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	709	0.72	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	456	0.74	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.80	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)	1.59	7.76	-7.27	0	2	0	18	158.204	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	8.27	-32.69	1	2	1	19	159.212	2	↓ MOL2 SDF SMILES Flexibase

432161

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	500	0.52	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.52	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)	3.54	10.38	-9.35	0	2	0	18	222.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.85	-33.74	1	2	1	19	223.299	2	↓ MOL2 SDF SMILES Flexibase

388851

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42947395
42947398

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	635	0.51	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	107	0.57	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)	3.77	10.22	-10.18	0	2	0	18	242.709	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.7	-37.35	1	2	1	19	243.717	2	↓ MOL2 SDF SMILES Flexibase

460111

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12547828

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	194	0.55	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	309	0.54	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)	3.52	10.36	-9.33	0	2	0	18	222.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	10.84	-33.8	1	2	1	19	223.299	2	↓ MOL2 SDF SMILES Flexibase

12525125

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.60	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.60	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)	1.32	8.14	-11.74	0	3	0	42	183.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	8.66	-40.05	1	3	1	43	184.222	2	↓ MOL2 SDF SMILES Flexibase

854690

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.62	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)	1.92	4.8	-8.92	1	3	0	42	216.215	2	↓ MOL2 SDF SMILES Flexibase

92075

Analogs

39233185

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	65	0.63	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)	2.44	-0.48	-8.48	1	3	0	42	232.67	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	-0.37	-39.65	2	3	1	43	233.678	2	↓ MOL2 SDF SMILES Flexibase

383457

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16499599

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	104	0.61	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)	2.57	-1.09	-8.39	1	3	0	41	277.121	2	↓ MOL2 SDF SMILES Flexibase

15436215

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7500	0.42	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	78	0.59	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)	1.51	5.15	-11.55	1	4	0	66	223.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	5.44	-44.16	2	4	1	67	224.243	2	↓ MOL2 SDF SMILES Flexibase

244033

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.53	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)	1.72	5.42	-11.6	1	6	0	88	243.222	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	5.71	-46.29	2	6	1	89	244.23	3	↓ MOL2 SDF SMILES Flexibase

22662132

Analogs

36882819

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5920	0.43	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	54	0.60	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)	2.01	4.85	-13.48	1	3	0	42	234.205	2	↓ MOL2 SDF SMILES Flexibase

32170235

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	24	0.71	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.70	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)	2.79	9.01	-7.21	0	2	0	18	200.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.49	-33.73	1	2	1	19	201.293	2	↓ MOL2 SDF SMILES Flexibase

39378570

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.78	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	62	0.78	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)	1.99	7.89	-7.13	0	2	0	18	172.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	8.41	-32.84	1	2	1	19	173.239	2	↓ MOL2 SDF SMILES Flexibase

35143441

Analogs

39378571

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	48	0.79	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.75	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)	2.01	8.42	-7.26	0	2	0	18	172.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	8.94	-32.74	1	2	1	19	173.239	2	↓ MOL2 SDF SMILES Flexibase

66112335

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	32	0.75	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.71	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)	2.41	9.08	-7.29	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.59	-32.84	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

57476216

Analogs

12547828

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	188	0.52	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	632	0.48	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)	3.92	11.01	-9.29	0	2	0	18	236.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	11.5	-33.8	1	2	1	19	237.326	2	↓ MOL2 SDF SMILES Flexibase

4352741

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.50	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.46	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)	4.84	2.87	-5.99	0	2	0	17	310.4	4	↓ MOL2 SDF SMILES Flexibase

5128638

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.41	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.41	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)	3.67	1.15	-8.16	0	1	0	17	240.327	1	↓ MOL2 SDF SMILES Flexibase

4695499

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7040782

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9200	0.39	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)	2.84	0.93	-8.41	0	2	0	30	235.286	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	1.04	-41.8	1	2	1	31	236.294	1	↓ MOL2 SDF SMILES Flexibase

13674492

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	805	0.57	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.74	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)	3.33	5.17	-7.51	0	2	0	26	195.221	1	↓ MOL2 SDF SMILES Flexibase

13283158

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Popular Name: DNC005629 DNC005629

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4810	0.37	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)	4.29	10.54	-8	0	1	0	13	255.32	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	10.83	-38.27	1	1	1	14	256.328	1	↓ MOL2 SDF SMILES Flexibase

13674480

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Popular Name: DNC005726 DNC005726

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1317	0.55	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.69	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2821	0.52	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)	2.66	9.14	-7.41	0	2	0	18	194.237	1	↓ MOL2 SDF SMILES Flexibase

13684559

Analogs

39367458
2156541
5162287

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Popular Name: DNC006342 DNC006342

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	288	0.65	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	735	0.61	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)	3.08	7.26	-4.25	0	1	0	13	181.238	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.55	-32.12	1	1	1	14	182.246	2	↓ MOL2 SDF SMILES Flexibase

13684515

Analogs

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Popular Name: DNC006349 DNC006349

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1268	0.49	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.67	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1085	0.49	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6045	0.43	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)	3.15	9.2	-4.81	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.48	-34.74	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

4810192

Analogs

36373992

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And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	211	0.72	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	479	0.68	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6760	0.56	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)	2.40	1.05	-8.22	0	2	0	18	237.1	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	1.34	-36.6	1	2	1	19	238.108	2	↓ MOL2 SDF SMILES Flexibase

35143440

Analogs

39378571
8390412

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	258	0.71	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.70	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8810	0.54	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)	2.04	8.43	-7.33	0	2	0	18	172.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.95	-32.7	1	2	1	19	173.239	2	↓ MOL2 SDF SMILES Flexibase

3797541

Analogs

26392960
44830820

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Popular Name: Abiraterone Abiraterone

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And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1610	0.31	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1751	0.31	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	220	0.36	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2704	0.30	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	-0.59	-5.05	1	2	0	33	349.518	1	↓ MOL2 SDF SMILES Flexibase

1036032

Analogs

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And 18 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	7420	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)	4.26	1.85	-7.58	0	1	0	17	234.298	1	↓ MOL2 SDF SMILES Flexibase

1851916

Analogs

6398

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And 10 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.66	Binding ≤ 10μM
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.61	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	171	0.56	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	52	0.60	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	680	0.51	Binding ≤ 10μM
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.49	Functional ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.51	Functional ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.62	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	600	0.51	Functional ≤ 10μM
Z50740-1-O	Cricetinae Gen. Sp. (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	9.77	-36.47	1	3	1	43	224.287	1	↓ MOL2 SDF SMILES Flexibase

167633

Analogs

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And 20 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	246	0.58	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	865	0.53	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)	3.09	9.7	-9.29	0	2	0	18	208.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.18	-33.73	1	2	1	19	209.272	2	↓ MOL2 SDF SMILES Flexibase

1019761

Analogs

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And 15 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	372	0.64	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	372	0.64	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7670	0.51	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	7	0.82	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)	1.34	8.15	-11.78	0	3	0	42	183.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.67	-42.54	1	3	1	43	184.222	2	↓ MOL2 SDF SMILES Flexibase

5588657

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	494	0.68	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	331	0.70	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	880	0.65	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)	1.75	7.83	-8.98	0	2	0	18	176.194	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.34	-37.49	1	2	1	19	177.202	2	↓ MOL2 SDF SMILES Flexibase

5331574

Analogs

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Popular Name: DNC005632 DNC005632

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Vendors

Florida Heterocyclic Compounds
- 5865
Ambinter
- Amb10555815

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.54	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.49	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)	4.31	11.03	-4.82	0	1	0	13	257.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	11.32	-32.07	1	1	1	14	258.344	3	↓ MOL2 SDF SMILES Flexibase

13283063

Analogs

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Popular Name: DNC005631 DNC005631

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2740	0.39	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)	4.24	10.7	-7.25	0	1	0	13	255.32	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	10.98	-39.53	1	1	1	14	256.328	1	↓ MOL2 SDF SMILES Flexibase

4695498

Analogs

5934749

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.39	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)	2.91	1.44	-8.89	0	2	0	30	235.286	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	1.34	-37.8	1	2	1	31	236.294	1	↓ MOL2 SDF SMILES Flexibase

161401

Analogs

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.74	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.79	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4940	0.57	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	70	0.77	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)	2.27	1.67	-8.25	0	2	0	18	192.649	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	1.95	-36.48	1	2	1	19	193.657	2	↓ MOL2 SDF SMILES Flexibase

40829496

Analogs

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Vendors

Tractus
- TRA0126932

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	819	0.53	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.73	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1550	0.51	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	7.13	-9.36	0	2	0	30	209.248	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	7.6	-44.02	1	2	1	31	210.256	1	↓ MOL2 SDF SMILES Flexibase

40835651

Analogs

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Popular Name: DNC008620 DNC008620

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Vendors

Enamine BB Make on Demand
- BBV-45897042

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1521	0.43	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.58	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1420	0.43	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.38	-35.96	3	3	1	49	251.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	5.91	-7.18	2	3	0	48	250.301	2	↓ MOL2 SDF SMILES Flexibase

40873967

Analogs

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Popular Name: DNC009635 DNC009635

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Vendors

Molport BB
- MolPort-035-929-449

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	154	0.60	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)	2.17	5.3	-8.19	0	3	0	31	213.236	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	5.76	-37.24	1	3	1	33	214.244	1	↓ MOL2 SDF SMILES Flexibase

12370277

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	695	0.62	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.60	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)	0.93	5.09	-9.58	1	3	0	38	188.23	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.6	-35.99	2	3	1	39	189.238	3	↓ MOL2 SDF SMILES Flexibase

45338026

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.56	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.55	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)	3.32	9.68	-7.75	0	3	0	27	264.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.19	-32.1	1	3	1	28	265.336	4	↓ MOL2 SDF SMILES Flexibase

12370274

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	206	0.67	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1175	0.59	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)	0.90	5.08	-9.45	1	3	0	38	188.23	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.59	-35.9	2	3	1	39	189.238	3	↓ MOL2 SDF SMILES Flexibase

6677784

Analogs

31992538
31992540
37123586
37123594
37123602

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And 35 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	390	0.69	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	603	0.67	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)	0.64	5.63	-7.87	2	3	0	44	173.219	2	↓ MOL2 SDF SMILES Flexibase

1077916

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	236	0.71	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.65	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)	0.67	5.64	-7.91	2	3	0	44	173.219	2	↓ MOL2 SDF SMILES Flexibase

41391477

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	206	0.72	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	815	0.66	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)	1.73	7.83	-8.87	0	2	0	18	176.194	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.34	-35.31	1	2	1	19	177.202	2	↓ MOL2 SDF SMILES Flexibase

12370275

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	145	0.74	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	365	0.69	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)	2.37	1.05	-7.99	0	2	0	18	237.1	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	1.34	-36	1	2	1	19	238.108	2	↓ MOL2 SDF SMILES Flexibase

45368822

Analogs

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Popular Name: DNC010512 DNC010512

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Vendors

Chembo Pharma
- KB-238618

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	285	0.57	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	29	0.66	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)	0.92	5.23	-15.19	1	4	0	62	213.24	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.74	-43.61	2	4	1	63	214.248	3	↓ MOL2 SDF SMILES Flexibase

35143438

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	151	0.73	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	457	0.68	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)	2.24	8.27	-8.1	0	2	0	18	192.649	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.78	-34.43	1	2	1	19	193.657	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = C11B2_HUMAN
anotation.type = B10
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 'C11B2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=C11B2_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "C11B2_HUMAN"        

    });
</script>