UCSF

ZINC01852276

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 29 Yes

Popular Name: 2-[[2-(2-methylphenoxy)acetyl]amino]acetic-acid-[2-keto-2-(2-naphthyl)ethyl]-ester 2-[[2-(2-methylphenoxy)acetyl]am…

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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) 3.69 11.87 -16.29 1 6 0 82 391.423 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 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 700 0.30 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 700 0.30 Binding ≤ 10μM

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

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