UCSF

ZINC53299078

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 35 No

Popular Name: [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenyl-ethyl] [(1S)-2-[4-chloro-2-(trifluorome…

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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) 5.56 12.56 -9.65 2 6 0 85 525.31 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 700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 700 0.25 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 700 0.25 Binding ≤ 10μM

Rings

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

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