UCSF

ZINC03242873

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 34 Yes

Popular Name: 2-benzamidoacetic-acid-[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-keto-1-phenyl-ethyl]-ester 2-benzamidoacetic-acid-[(1S)-2-[…

Find On: PubMed — Wikipedia — Google

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) 4.88 11.89 -13.47 2 6 0 85 490.865 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 300 0.27 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 300 0.27 Binding ≤ 10μM

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

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