UCSF

ZINC13582969

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 34 No

Popular Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-methylamino-3-phenyl-butanoyl]amino]butanoyl]-methy (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) 4.43 11.1 -76.11 3 7 0 106 473.658 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 605 0.26 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 25 0.31 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 79 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 879 0.25 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 37 0.31 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 58 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 58 0.30 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1654 0.24 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 28 0.31 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 37 0.31 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 10 0.33 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 79 0.29 Functional ≤ 10μM

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