UCSF

ZINC13981127

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 32 Yes

Popular Name: 5-chloro-6-[4-(3-dimethylaminopropoxy)-2,6-difluoro-phenyl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]- 5-chloro-6-[4-(3-dimethylaminopr…

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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) 4.36 14.02 -47.11 2 7 1 69 479.861 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 19 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 18.7 0.34 Functional ≤ 10μM

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