UCSF

ZINC40829496

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 16 Yes

Popular Name: 5-pyridin-3-yl-2,3-dihydro-1h-inden-1-one 5-pyridin-3-yl-2,3-dihydro-1h-in…

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Other Names:

DNC009637

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) 2.42 7.13 -9.36 0 2 0 30 209.248 1 ↓
Lo Low (pH 4.5-6) 2.42 7.6 -44.02 1 2 1 31 210.256 1 ↓

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 819 0.53 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.73 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1550 0.51 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 819 0.53 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4.4 0.73 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 819 0.53 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4.4 0.73 Binding ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 1550 0.51 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Endogenous sterols
Glucocorticoid biosynthesis
Methylation
Mineralocorticoid biosynthesis
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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

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