UCSF

ZINC36143555

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 42 No

Popular Name: [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5…

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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) 2.62 5.17 -28.1 3 12 0 156 572.574 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 8790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8790 0.17 Binding ≤ 10μM

Rings

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