ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066322

Analogs

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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	10	0.49	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3700	0.33	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3700	0.33	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)	1.63	4.47	-47	5	5	1	93	310.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.41	-14.7	4	5	0	92	309.369	4	↓ MOL2 SDF SMILES Flexibase

66066323

Analogs

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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	10	0.49	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3700	0.33	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3700	0.33	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)	1.63	4.47	-46.93	5	5	1	93	310.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.58	-14.87	4	5	0	92	309.369	4	↓ MOL2 SDF SMILES Flexibase

66066324

Analogs

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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	11	0.45	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5700	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	5700	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.82	-46.87	4	5	1	79	338.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.93	-13.29	3	5	0	78	337.423	5	↓ MOL2 SDF SMILES Flexibase

66066325

Analogs

Draw Identity 99% 90% 80% 70%

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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	11	0.45	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5700	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	5700	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.8	-46.69	4	5	1	79	338.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.94	-14.36	3	5	0	78	337.423	5	↓ MOL2 SDF SMILES Flexibase

66066326

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	13	0.42	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3400	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3400	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	7.61	-46.7	4	5	1	79	352.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.7	-13.14	3	5	0	78	351.45	6	↓ MOL2 SDF SMILES Flexibase

66066327

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	13	0.42	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3400	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3400	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	7.61	-46.61	4	5	1	79	352.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.7	-14.22	3	5	0	78	351.45	6	↓ MOL2 SDF SMILES Flexibase

66066328

Analogs

Draw Identity 99% 90% 80% 70%

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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	91	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	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)	2.61	6.44	-48.88	4	5	1	79	358.849	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.31	-16.18	3	5	0	78	357.841	4	↓ MOL2 SDF SMILES Flexibase

66066329

Analogs

Draw Identity 99% 90% 80% 70%

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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	91	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	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)	2.61	6.43	-48.79	4	5	1	79	358.849	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.52	-16.16	3	5	0	78	357.841	4	↓ MOL2 SDF SMILES Flexibase

66066330

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	200	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	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)	2.38	6.58	-46.51	4	5	1	79	338.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.65	-12.64	3	5	0	78	337.423	4	↓ MOL2 SDF SMILES Flexibase

66066331

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	200	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	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)	2.38	6.57	-46.43	4	5	1	79	338.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.67	-13.66	3	5	0	78	337.423	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466223
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 466223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466223&filter.purchasability=annotated

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', {
        "ring.id": "466223"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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