ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53313825

Analogs

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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	974	0.35	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	37	0.43	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9500	0.29	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	464	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	974	0.35	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	37	0.43	Binding ≤ 1μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	464	0.37	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	974	0.35	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	37	0.43	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	9500	0.29	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	464	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)	4.46	7.13	-9.69	2	3	0	53	317.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	7.53	-39.5	3	3	1	55	318.396	3	↓ MOL2 SDF SMILES Flexibase

53313894

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	3100	0.34	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3450	0.33	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.44	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	730	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	56	0.44	Binding ≤ 1μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	730	0.37	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	3100	0.34	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	3450	0.33	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	56	0.44	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	730	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)	4.92	9.18	-7.58	1	2	0	33	301.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	9.59	-37.18	2	2	1	34	302.397	3	↓ MOL2 SDF SMILES Flexibase

53314043

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	7180	0.30	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1130	0.35	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.42	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1770	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	75	0.42	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	7180	0.30	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	1130	0.35	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	75	0.42	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	1770	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)	4.32	8.02	-7.15	4	3	0	65	315.42	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	8.51	-36.52	5	3	1	66	316.428	3	↓ MOL2 SDF SMILES Flexibase

53314671

Analogs

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Popular Name: tert-butyl tert-butyl

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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	493	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	493	0.29	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	493	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)	6.32	12.22	-9.3	1	4	0	51	400.522	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.32	12.73	-39.75	2	4	1	52	401.53	6	↓ MOL2 SDF SMILES Flexibase

53314720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	852	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	852	0.27	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	852	0.27	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)	6.41	12.32	-7.8	1	4	0	51	418.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	12.82	-38.27	2	4	1	52	419.52	6	↓ MOL2 SDF SMILES Flexibase

53314744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	7.14	12.86	-9.99	2	7	0	90	515.654	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.14	13.27	-38.56	3	7	1	91	516.662	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40680
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 = 40680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40680&filter.purchasability=annotated

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<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": "40680"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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