UCSF

ZINC02652325

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2004 34 Yes

Popular Name: (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propionic-acid-[2-keto-2-[(5-methylisoxazol-3-yl)am (2S)-2-[(4-fluorobenzoyl)amino]-…

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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) 2.73 9.53 -16.11 3 9 0 126 464.453 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 3000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 3000 0.23 Binding ≤ 10μM

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

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