ZINC 12

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	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

5226729

Analogs

13102942
13102943

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	820	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)	3.35	7.62	-8.13	1	3	0	42	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.9	-42.09	2	3	1	43	285.411	3	↓ MOL2 SDF SMILES Flexibase

5226732

Analogs

13102942
13102943
44836482
44836486

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.42	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)	3.35	7.62	-8.14	1	3	0	42	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.9	-42.07	2	3	1	43	285.411	3	↓ MOL2 SDF SMILES Flexibase

4058072

Analogs

13119547

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7700	0.36	Binding ≤ 10μM
CP19A-2-E	Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1500	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)	2.80	6.79	-7.41	1	3	0	42	270.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.24	-41.4	2	3	1	43	271.384	3	↓ MOL2 SDF SMILES Flexibase

608101

Analogs

897385

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Popular Name: Tioconazole Tioconazole

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	505	0.38	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)	4.83	12.68	-34.29	1	3	1	28	388.727	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	12.17	-6.65	0	3	0	27	387.719	6	↓ MOL2 SDF SMILES Flexibase

897385

Analogs

608101

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Popular Name: Tioconazole Tioconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	505	0.38	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)	4.83	12.13	-33.31	1	3	1	28	388.727	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	11.61	-6.8	0	3	0	27	387.719	6	↓ MOL2 SDF SMILES Flexibase

7041604

Analogs

5356791
5356829
5359847

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Vendors

Molport
- MolPort-003-821-583

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9800	0.30	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)	3.65	-2.73	-45.41	4	2	1	47	318.525	1	↓ MOL2 SDF SMILES Flexibase

7041622

Analogs

5356791
5356829
5359847

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Molport
- MolPort-003-821-583

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9800	0.30	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)	3.65	-2.03	-42.99	4	2	1	47	318.525	1	↓ MOL2 SDF SMILES Flexibase

7041634

Analogs

5356791
5356829
5359847

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Molport
- MolPort-003-821-583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9800	0.30	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)	3.65	-2.78	-43.82	4	2	1	47	318.525	1	↓ MOL2 SDF SMILES Flexibase

7041648

Analogs

4451747

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Molport
- MolPort-003-821-583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9800	0.30	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)	3.65	-2.35	-43.03	4	2	1	47	318.525	1	↓ MOL2 SDF SMILES Flexibase

4532103

Analogs

4532104
4532105
13759938
33938215
33938217

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.36	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1650	0.34	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)	4.44	6.65	-4.75	2	3	0	53	331.5	1	↓ MOL2 SDF SMILES Flexibase

4532105

Analogs

13759938
33938215
33938217
4532102
4532103

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.36	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1650	0.34	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)	4.44	6.61	-4.44	2	3	0	53	331.5	1	↓ MOL2 SDF SMILES Flexibase

5275235

Analogs

3814414

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	720	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)	4.18	-1.83	-2.97	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

5275275

Analogs

3814414

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	720	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)	4.18	-1.51	-2.75	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

5276062

Analogs

3814414

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.41	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	720	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)	4.18	-1.67	-2.64	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

5276105

Analogs

3814414

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.41	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	720	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)	4.18	-2.1	-2.77	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

17003003

Analogs

103270
490793

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Vendors

NCI Plated 2007
- 68630

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	490	0.38	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2840	0.34	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)	3.99	8.26	-6.42	1	2	0	37	316.485	1	↓ MOL2 SDF SMILES Flexibase

4426563

Analogs

13424899
17123335
17123341
17123344

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	680	0.36	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)	3.24	-1.24	-5.57	1	3	0	49	330.468	1	↓ MOL2 SDF SMILES Flexibase

4578845

Analogs

13424899
17123335
17123341
17123344

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	680	0.36	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)	3.24	-1.24	-5.75	1	3	0	49	330.468	1	↓ MOL2 SDF SMILES Flexibase

4532986

Analogs

968234
968235

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	510	0.38	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)	3.81	0.47	-8.51	1	2	0	37	314.469	1	↓ MOL2 SDF SMILES Flexibase

4532987

Analogs

968234
968235

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	510	0.38	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)	3.81	1.01	-8.14	1	2	0	37	314.469	1	↓ MOL2 SDF SMILES Flexibase

13684515

Analogs

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Popular Name: DNC006349 DNC006349

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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	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

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

3812958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bifonazole Bifonazole

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Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	790	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	342	0.38	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)	4.97	15.01	-36.26	1	2	1	19	311.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	14.05	-7.54	0	2	0	18	310.4	4	↓ MOL2 SDF SMILES Flexibase

3871723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bifonazole Bifonazole

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Vendors

And 32 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	790	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	342	0.38	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)	4.97	14.99	-36.29	1	2	1	19	311.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	14.04	-7.59	0	2	0	18	310.4	4	↓ MOL2 SDF SMILES Flexibase

517860

Analogs

3875077
3875078
3875079
3875080
3979064

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	56	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)	4.31	11.98	-10.96	0	3	0	43	344.495	3	↓ MOL2 SDF SMILES Flexibase

3979064

Analogs

5359129
3875080

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	56	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)	4.31	11.9	-10.74	0	3	0	43	344.495	3	↓ MOL2 SDF SMILES Flexibase

3979065

Analogs

3875080

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	56	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)	4.31	11.95	-9.99	0	3	0	43	344.495	3	↓ MOL2 SDF SMILES Flexibase

3979066

Analogs

3875080

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	56	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)	4.31	11.72	-10.5	0	3	0	43	344.495	3	↓ MOL2 SDF SMILES Flexibase

3872994

Analogs

643138

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Popular Name: Ketoconazole Ketoconazole

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Vendors

Chembo Pharma
- KB-151536

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	247	0.26	Binding ≤ 10μM
CP11A-2-E	Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2950	0.22	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	589	0.24	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3980	0.21	Binding ≤ 10μM
CP21A-1-E	Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4460	0.21	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.23	Binding ≤ 10μM
CP7A1-1-E	Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.24	Binding ≤ 10μM
CP2A2-1-E	Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1080	0.23	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	570	0.24	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	13.08	-47.53	1	8	1	70	532.448	7	↓ MOL2 SDF SMILES Flexibase

643143

Analogs

643153
3872994
643138

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Popular Name: Ketoconazole Ketoconazole

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Vendors

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	135	0.27	Binding ≤ 10μM
CP11A-2-E	Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3920	0.21	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2040	0.22	Binding ≤ 10μM
CP21A-1-E	Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6570	0.20	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1370	0.23	Binding ≤ 10μM
CP7A1-1-E	Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1250	0.23	Binding ≤ 10μM
CP2A2-1-E	Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	728	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	897	0.24	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	12.69	-45.94	1	8	1	70	532.448	7	↓ MOL2 SDF SMILES Flexibase

10272297

Analogs

10272298
10272299
12719842
12719843
12719845

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6480	0.33	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)	3.40	5.63	-4.4	3	3	0	59	302.462	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	5.53	-38.31	4	3	1	60	303.47	0	↓ MOL2 SDF SMILES Flexibase

10272299

Analogs

12719842
12719843
12719845
12719847
10272296

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6480	0.33	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)	3.40	5.6	-4.55	3	3	0	59	302.462	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	5.48	-38.83	4	3	1	60	303.47	0	↓ MOL2 SDF SMILES Flexibase

13759939

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6480	0.33	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)	3.40	5.5	-4.49	3	3	0	59	302.462	0	↓ MOL2 SDF SMILES Flexibase

36323215

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6480	0.33	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)	3.40	5.59	-4.53	3	3	0	59	302.462	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	5.4	-41.22	4	3	1	60	303.47	0	↓ MOL2 SDF SMILES Flexibase

4532102

Analogs

4532103
4532104
4532105
13759938
33938215

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.36	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)	4.44	6.6	-4.97	2	3	0	53	331.5	1	↓ MOL2 SDF SMILES Flexibase

4532104

Analogs

4532105
13759938
33938215
33938217
4532102

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.36	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)	4.44	5.99	-5.35	2	3	0	53	331.5	1	↓ MOL2 SDF SMILES Flexibase

4529776

Analogs

753542

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And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1890	0.31	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)	4.51	4.03	-10.32	0	3	0	43	356.506	3	↓ MOL2 SDF SMILES Flexibase

4529777

Analogs

753542

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And 12 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1890	0.31	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)	4.51	4.09	-9.65	0	3	0	43	356.506	3	↓ MOL2 SDF SMILES Flexibase

5382966

Analogs

753542

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1890	0.31	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)	4.51	3.9	-10.61	0	3	0	43	356.506	3	↓ MOL2 SDF SMILES Flexibase

5382972

Analogs

753542

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1890	0.31	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)	4.51	3.89	-9.95	0	3	0	43	356.506	3	↓ MOL2 SDF SMILES Flexibase

5383466

Analogs

3982458

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Vendors

Ryan Scientific BB
- 079-58181

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.36	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)	3.06	0.98	-9.45	0	3	0	46	328.452	1	↓ MOL2 SDF SMILES Flexibase

16890042

Analogs

4543816

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Vendors

NCI Plated 2007
- 9785

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1770	0.35	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)	3.62	10.54	-10.85	0	2	0	34	312.453	1	↓ MOL2 SDF SMILES Flexibase

3783566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: stat stat

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Vendors

American Custom Chemicals Corp.
- API0010750

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	35	0.36	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	447	0.31	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.39	Binding ≤ 10μM
HMOX1-1-E	Heme Oxygenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
CP3A4-3-E	Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic	Eukaryotes	28	0.36	ADME/T ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	800	0.29	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), 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)	3.99	-2.03	-8.27	2	5	0	62	429.973	8	↓ MOL2 SDF SMILES Flexibase

643138

Analogs

643143
643153
3872994

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Popular Name: Ketoconazole Ketoconazole

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Vendors

And 7 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	224	0.26	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	81	0.28	Binding ≤ 10μM
CP11A-2-E	Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5400	0.20	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.24	Binding ≤ 10μM
CP21A-1-E	Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9010	0.20	Binding ≤ 10μM
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	520	0.24	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	57	0.28	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	65	0.28	Binding ≤ 10μM
CP7A1-1-E	Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.22	Binding ≤ 10μM
GNRHR-1-E	Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	811	0.24	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5720	0.20	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1200	0.23	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2780	0.22	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.21	Functional ≤ 10μM
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.24	ADME/T ≤ 10μM
CP2A2-1-E	Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	543	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	786	0.24	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	200	0.26	Functional ≤ 10μM
Z50274-1-O	Aspergillus Flavus (cluster #1 Of 2), Other	Other	2800	0.22	Functional ≤ 10μM
Z50275-1-O	Aspergillus Niger (cluster #1 Of 2), Other	Other	6000	0.20	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	400	0.25	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	3200	0.21	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.20	Functional ≤ 10μM
Z50436-1-O	Filobasidiella Neoformans (cluster #1 Of 3), Other	Other	20	0.30	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.25	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	700	0.24	Functional ≤ 10μM
Z50444-1-O	Candida Parapsilosis (cluster #1 Of 2), Other	Other	40	0.29	Functional ≤ 10μM
Z50446-1-O	Candida Tropicalis (cluster #1 Of 2), Other	Other	40	0.29	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	20	0.30	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	2000	0.22	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	9800	0.19	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	37	0.29	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	12.55	-49.34	1	8	1	70	532.448	7	↓ MOL2 SDF SMILES Flexibase

26393493

Analogs

26393497
26393498
26393502

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	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)	5.24	12.64	-9.73	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.07	-35.37	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393497

Analogs

26393498
26393502
26393493

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	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)	5.24	11.95	-9.3	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	12.38	-35.24	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393498

Analogs

26393502
26393493
26393497

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	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)	5.24	11.49	-9.4	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	11.93	-34.73	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393502

Analogs

26393493
26393497
26393498

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	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)	5.24	13.41	-11.1	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.84	-34.21	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

4369692

Analogs

4369693
4369694
13467051
13467053
13467055

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	178	0.38	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)	3.05	3.82	-8.3	4	5	0	88	345.487	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CP17A_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 'CP17A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CP17A_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": "CP17A_HUMAN"        

    });
</script>