UCSF

ZINC00878206

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2004 27 Yes

Popular Name: 2-[[2-[2-[(4,6-dimethylpyrimidin-2-yl)thio]acetyl]oxyacetyl]amino]benzoic-acid-methyl-ester 2-[[2-[2-[(4,6-dimethylpyrimidin…

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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) 3.12 1.16 -14.96 1 8 0 107 389.433 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 6200 0.27 Binding ≤ 10μM

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

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