UCSF

ZINC64549912

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 No

Popular Name: (2S)-N-[(1S)-1-cyano-2-phenyl-ethyl]-3,3-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphe (2S)-N-[(1S)-1-cyano-2-phenyl-et…

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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) 5.64 12.16 -20.11 2 6 0 99 571.665 11 ↓
Hi High (pH 8-9.5) 5.83 9.98 -42.86 1 6 -1 105 570.657 11 ↓

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 380 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 380 0.22 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 380 0.22 Binding ≤ 10μM

Rings

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

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