ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13684500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006352 DNC006352

Find On: PubMed — Wikipedia — Google

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	1729	0.50	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.71	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4073	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	7	0.71	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1729	0.50	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	7	0.71	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	4073	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)	3.09	8.78	-4.79	0	1	0	13	207.276	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.05	-34.32	1	1	1	14	208.284	1	↓ MOL2 SDF SMILES Flexibase

13684508

Analogs

34557140

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006350 DNC006350

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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	578	0.49	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	814	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	578	0.49	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	2	0.68	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	814	0.47	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	578	0.49	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	2	0.68	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	814	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)	3.13	8.08	-6.02	0	2	0	22	237.302	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.35	-36.33	1	2	1	23	238.31	2	↓ MOL2 SDF SMILES Flexibase

13684511

Analogs

34557140

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
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	45	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	45	0.57	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	45	0.57	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)	3.13	8.09	-6.41	0	2	0	22	237.302	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.37	-36.09	1	2	1	23	238.31	2	↓ MOL2 SDF SMILES Flexibase

13684515

Analogs

34557139

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006349 DNC006349

Find On: PubMed — Wikipedia — Google

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	1268	0.49	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.67	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1085	0.49	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6045	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	7	0.67	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1268	0.49	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	7	0.67	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	1085	0.49	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	6045	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)	3.15	9.2	-4.81	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.48	-34.74	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

13684518

Analogs

34557139

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006348 DNC006348

Find On: PubMed — Wikipedia — Google

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	2117	0.44	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.59	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1507	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	30	0.59	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	2117	0.44	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	30	0.59	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1507	0.45	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)	3.66	9.71	-4.53	0	1	0	13	235.33	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.99	-34.3	1	1	1	14	236.338	2	↓ MOL2 SDF SMILES Flexibase

13684522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006347 DNC006347

Find On: PubMed — Wikipedia — Google

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	503	0.52	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1787	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	503	0.52	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	5	0.68	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	503	0.52	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	5	0.68	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1787	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)	3.32	9.19	-4.64	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.46	-34.34	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

13684526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006347 DNC006347

Find On: PubMed — Wikipedia — Google

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	503	0.52	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1787	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	503	0.52	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	5	0.68	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	503	0.52	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	5	0.68	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1787	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)	3.32	9.02	-4.64	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.29	-34.41	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

13684529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006346 DNC006346

Find On: PubMed — Wikipedia — Google

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	1291	0.48	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.65	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3551	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	13	0.65	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1291	0.48	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	13	0.65	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	3551	0.45	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)	3.17	9.31	-4.59	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.58	-34.4	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

13684533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006346 DNC006346

Find On: PubMed — Wikipedia — Google

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	1291	0.48	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.65	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3551	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	13	0.65	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1291	0.48	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	13	0.65	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	3551	0.45	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)	3.17	9.24	-4.63	0	1	0	13	221.303	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.51	-34.19	1	1	1	14	222.311	1	↓ MOL2 SDF SMILES Flexibase

13684536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006345 DNC006345

Find On: PubMed — Wikipedia — Google

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	1615	0.45	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	176	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	176	0.53	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1615	0.45	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	176	0.53	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)	3.52	9.9	-4.39	0	1	0	13	235.33	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	10.17	-34.45	1	1	1	14	236.338	2	↓ MOL2 SDF SMILES Flexibase

13684540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006345 DNC006345

Find On: PubMed — Wikipedia — Google

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	1615	0.45	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	176	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	176	0.53	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	1615	0.45	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	176	0.53	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)	3.52	9.89	-4.4	0	1	0	13	235.33	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	10.17	-34.45	1	1	1	14	236.338	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226587
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 = 226587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226587&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": "226587"        

    });
</script>

ZINC 12

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