UCSF

ZINC29347357

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 22 No

Popular Name: (2R)-N-[(1S)-2-[(2-amino-2-oxo-ethyl)amino]-1-methyl-2-oxo-ethyl]-2-benzyl-3-sulfanyl-propanamide (2R)-N-[(1S)-2-[(2-amino-2-oxo-e…

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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) 0.08 1.3 -12.51 4 6 0 101 323.418 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 750 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THER_BACTH P00800 Thermolysin, Bacth 750 0.39 Binding ≤ 1μM
THER_BACTH P00800 Thermolysin, Bacth 750 0.39 Binding ≤ 10μM

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