ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13675766

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	152	0.37	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	187	0.36	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	96	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	152	0.37	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	187	0.36	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	2.3	0.47	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	152	0.37	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	187	0.36	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	2.3	0.47	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)	2.94	10.94	-14.8	0	7	0	94	347.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	11.44	-49.21	1	7	1	95	348.338	4	↓ MOL2 SDF SMILES Flexibase

13675767

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	152	0.37	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	187	0.36	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	96	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	152	0.37	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	187	0.36	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	2.3	0.47	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	152	0.37	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	187	0.36	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	2.3	0.47	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)	2.94	11.48	-13.46	0	7	0	94	347.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	11.99	-48	1	7	1	95	348.338	4	↓ MOL2 SDF SMILES Flexibase

13675769

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	49	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	0.43	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	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)	3.79	10.89	-11.47	0	4	0	48	381.229	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	11.39	-41.23	1	4	1	49	382.237	3	↓ MOL2 SDF SMILES Flexibase

13675771

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	49	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	290	0.38	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	290	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)	3.79	11.48	-10.34	0	4	0	48	381.229	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	11.98	-40.02	1	4	1	49	382.237	3	↓ MOL2 SDF SMILES Flexibase

13675773

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	630	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	110	0.39	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	110	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)	2.73	10.65	-14.47	0	5	0	72	327.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	11.15	-47.08	1	5	1	73	328.351	3	↓ MOL2 SDF SMILES Flexibase

13675775

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
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	630	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	630	0.35	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	630	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)	2.73	11.19	-13.55	0	5	0	72	327.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	11.7	-46.19	1	5	1	73	328.351	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222979
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 = 222979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222979&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": "222979"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results