UCSF

ZINC27420162

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 40 No

Popular Name: (4S,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia- (4S,7R,13R)-13-[[(2S)-2-amino-3-…

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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) -0.63 -1.64 -74.34 10 12 1 207 589.72 7 ↓
Hi High (pH 8-9.5) -0.63 -1.97 -27.54 9 12 0 206 588.712 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2 0.30 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 1 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 1.51 0.31 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.76 0.32 Functional ≤ 10μM

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