ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53312781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011029 DNC011029

Find On: PubMed — Wikipedia — Google

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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	342	0.45	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	261	0.46	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	97	0.49	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	663	0.43	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	538	0.44	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	538	0.44	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	342	0.45	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	261	0.46	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	97	0.49	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	663	0.43	Binding ≤ 1μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	538	0.44	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	342	0.45	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	261	0.46	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	97	0.49	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	663	0.43	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	538	0.44	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	538	0.44	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)	3.90	7.74	-8.54	1	2	0	33	261.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	8.2	-37.36	2	2	1	34	262.332	3	↓ MOL2 SDF SMILES Flexibase

53313071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011034 DNC011034

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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	1400	0.39	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	948	0.40	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.49	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2440	0.37	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7580	0.34	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7580	0.34	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	948	0.40	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	52	0.49	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1400	0.39	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	948	0.40	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	52	0.49	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	2440	0.37	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	7580	0.34	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	7580	0.34	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)	3.44	5.68	-10.67	2	3	0	53	277.323	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	6.14	-39.66	3	3	1	55	278.331	3	↓ MOL2 SDF SMILES Flexibase

53314450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011032 DNC011032

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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	850	0.40	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	210	0.45	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	186	0.45	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2693	0.37	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	896	0.40	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	896	0.40	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	351	0.43	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	110	0.46	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	186	0.45	Binding ≤ 1μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	896	0.40	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	351	0.43	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	110	0.46	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	186	0.45	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1670	0.39	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	896	0.40	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	896	0.40	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)	4.28	7.82	-9.47	1	2	0	33	279.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	8.59	-49.4	0	2	-1	36	278.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	8.28	-38.99	2	2	1	34	280.322	3	↓ MOL2 SDF SMILES Flexibase

53314453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011033 DNC011033

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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	343	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	343	0.39	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	343	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)	4.76	8.67	-8.77	1	2	0	33	307.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.44	-48.71	0	2	-1	36	306.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.13	-39.07	2	2	1	34	308.376	4	↓ MOL2 SDF SMILES Flexibase

53314457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011033 DNC011033

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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	343	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	343	0.39	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	343	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)	4.76	8.67	-8.72	1	2	0	33	307.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.44	-48.43	0	2	-1	36	306.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.13	-39.72	2	2	1	34	308.376	4	↓ MOL2 SDF SMILES Flexibase

58563681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	6.12	11.4	-10.97	2	7	0	90	475.589	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	11.86	-38.75	3	7	1	91	476.597	9	↓ MOL2 SDF SMILES Flexibase

58563736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	5.39	10.96	-8.97	1	4	0	51	378.447	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	11.41	-38.5	2	4	1	52	379.455	6	↓ MOL2 SDF SMILES Flexibase

58563784

Analogs

39320158

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011107 DNC011107

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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	928	0.42	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	515	0.44	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	386	0.45	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	668	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	928	0.42	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	515	0.44	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	386	0.45	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	928	0.42	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	515	0.44	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	386	0.45	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	668	0.43	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)	4.54	10.67	-7.55	0	1	0	13	263.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.54	11.12	-36.84	1	1	1	14	264.323	3	↓ MOL2 SDF SMILES Flexibase

58563870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011108 DNC011108

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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	4742	0.35	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	273	0.44	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	598	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	273	0.44	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	598	0.41	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	4742	0.35	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	273	0.44	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	598	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)	4.66	10.72	-8.54	0	1	0	13	281.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.66	11.18	-38.86	1	1	1	14	282.313	3	↓ MOL2 SDF SMILES Flexibase

58563880

Analogs

Draw Identity 99% 90% 80% 70%

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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	3340	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	3340	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)	4.55	9.97	-9.88	0	2	0	22	293.341	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	10.43	-39.55	1	2	1	23	294.349	4	↓ MOL2 SDF SMILES Flexibase

58568460

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	1370	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	1370	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)	5.30	10.83	-10.19	1	4	0	51	360.457	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.30	11.29	-39.04	2	4	1	52	361.465	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40122
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 = 40122 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40122&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": "40122"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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