UCSF

ZINC02207043

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2004 36 No

Popular Name: (4S)-5-cyano-4-(2-furyl)-6-[[2-keto-2-(p-toluidino)ethyl]thio]-2-phenyl-1,4-dihydropyridine-3-carbox (4S)-5-cyano-4-(2-furyl)-6-[[2-k…

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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) 4.57 13.78 -24.53 2 7 0 104 499.592 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 1000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.23 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.23 Binding ≤ 10μM

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

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