UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC005726 DNC005726

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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 1317 0.55 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.69 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2821 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 38.5 0.69 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1317 0.55 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 38.5 0.69 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2800 0.52 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.14 -7.41 0 2 0 18 194.237 1 ↓

Analogs

34865790
34865790
39339553
39339553

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Popular Name: DNC005727 DNC005727

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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 81 0.58 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.64 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 129 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 81 0.58 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 19 0.64 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 129 0.57 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 81 0.58 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 19 0.64 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 129 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 8.67 -7.96 0 3 0 27 224.263 2 ↓

Analogs

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Popular Name: DNC005732 DNC005732

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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 849 0.50 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 218 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 849 0.50 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 218 0.55 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 849 0.50 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 218 0.55 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 8.43 -8.61 0 3 0 27 224.263 2 ↓

Parameters Provided:

ring.id = 222398
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 = 222398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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