UCSF

ZINC00655345

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2004 23 Yes

Popular Name: 2-[(4S)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]acetic-acid-methyl-ester 2-[(4S)-6-bromo-2-methyl-4-pheny…

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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) 4.35 10.36 -9.62 0 4 0 42 373.25 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYBB P39051 Trypanothione Reductase, Trybb 6800 0.31 Binding ≤ 10μM

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