UCSF

ZINC00784580

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 24 Yes

Popular Name: 10-methoxy-8,13-dihydro-7H-quinazolino[2,3-a]$b-carbolin-5-one 10-methoxy-8,13-dihydro-7H-quina…

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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) 3.27 7.66 -10.95 1 5 0 60 317.348 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1780 0.34 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2920 0.32 ADME/T ≤ 10μM
CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 84 0.41 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 0.6 0.54 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 0.1 0.58 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 0.1 0.58 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
Methylation
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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