UCSF

ZINC13583062

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 32 No

Popular Name: (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-methylamino-3-phenyl-butanoyl]amino]butanoyl (E,4S)-2,5-dimethyl-4-[methyl-[(…

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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) 3.61 10.41 -71.8 3 7 0 106 445.604 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 48 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1062 0.26 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 48 0.32 Functional ≤ 10μM

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