UCSF

ZINC40379573

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 35 Yes

Popular Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chloro-2-methyl-phenyl)-1-methyl-q 6-[(R)-amino-(4-chlorophenyl)-(3…

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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) 5.47 14.43 -44.98 3 5 1 67 504.441 4 ↓
Mid Mid (pH 6-8) 5.47 14.17 -13.47 2 5 0 66 503.433 4 ↓
Lo Low (pH 4.5-6) 5.47 14.69 -131.98 4 5 2 69 505.449 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1300 0.24 ADME/T ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 21 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 21 0.31 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1300 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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