UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC011112 DNC011112

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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 2000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 2000 0.32 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) 5.62 12.17 -9.51 0 2 0 22 325.411 4 ↓
Lo Low (pH 4.5-6) 5.62 12.63 -38.82 1 2 1 23 326.419 4 ↓

Analogs

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Popular Name: DNC011113 DNC011113

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 627 0.36 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 438 0.37 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1140 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 627 0.36 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 438 0.37 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 627 0.36 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1130 0.35 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 438 0.37 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1140 0.35 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.08 10.02 -9.54 1 2 0 33 311.384 3 ↓
Lo Low (pH 4.5-6) 5.08 10.48 -38.85 2 2 1 34 312.392 3 ↓

Parameters Provided:

ring.id = 192462
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 = 192462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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