UCSF

ZINC13582989

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 33 No

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

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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) 4.26 11.62 -79.42 3 7 0 106 459.631 11 ↓
Mid Mid (pH 6-8) 4.26 9.83 -57.92 2 7 -1 102 458.623 11 ↓
Lo Low (pH 4.5-6) 4.26 10.13 -45.08 4 7 1 103 460.639 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 438 0.27 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 584 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 438 0.27 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 438 0.27 Functional ≤ 10μM

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