UCSF

ZINC02382901

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 13 No

Popular Name: Oxirane-2,3-dicarboxylic acid diethyl ester Oxirane-2,3-dicarboxylic acid di…

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CAS Numbers: 74243-85-9 , 95142-43-1

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) 0.61 3.48 -9.47 0 5 0 65 188.179 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 207 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAPA1_CARPA P00784 Papain, Carpa 207 0.72 Binding ≤ 1μM
PAPA1_CARPA P00784 Papain, Carpa 207 0.72 Binding ≤ 10μM

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