UCSF

ZINC58563870

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 21 Yes

Popular Name: DNC011108 DNC011108

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Download: MOL2 SDF SMILES Flexibase

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) 4.66 10.72 -8.54 0 1 0 13 281.305 3 ↓
Lo Low (pH 4.5-6) 4.66 11.18 -38.86 1 1 1 14 282.313 3 ↓

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 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

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.