ZINC 12

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)	4.05	7.33	-10.99	1	4	0	55	349.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	7.61	-36.46	2	4	1	57	350.369	4	↓ MOL2 SDF SMILES Flexibase

13680604

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	44	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	44	0.40	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	44	0.40	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)	4.05	7.35	-11.06	1	4	0	55	349.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	7.63	-36.52	2	4	1	57	350.369	4	↓ MOL2 SDF SMILES Flexibase

13680606

Analogs

38493347
38493348

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	49	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	0.39	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	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)	4.56	7.79	-10.55	1	4	0	55	365.816	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	8.07	-35.83	2	4	1	57	366.824	4	↓ MOL2 SDF SMILES Flexibase

13680608

Analogs

38493347
38493348

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	49	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	0.39	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	49	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)	4.56	7.8	-10.6	1	4	0	55	365.816	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	8.09	-35.88	2	4	1	57	366.824	4	↓ MOL2 SDF SMILES Flexibase

13680610

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	160	0.35	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	160	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)	3.94	6.57	-11.67	1	5	0	65	361.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	6.85	-35.61	2	5	1	66	362.405	5	↓ MOL2 SDF SMILES Flexibase

13680612

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	160	0.35	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	160	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)	3.94	6.58	-12.26	1	5	0	65	361.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	6.86	-35.73	2	5	1	66	362.405	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224793
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 = 224793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224793&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": "224793"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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