UCSF

ZINC25978817

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 27 No

Popular Name: (E)-1-[3,5-bis(dimethylaminomethyl)-4-hydroxy-phenyl]-3-(2-chloro-6-fluoro-phenyl)prop-2-en-1-one (E)-1-[3,5-bis(dimethylaminometh…

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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) 3.62 12 -40.93 2 4 1 49 391.894 7 ↓
Lo Low (pH 4.5-6) 3.62 11.46 -102.95 3 4 2 46 392.902 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 7920 0.26 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8290 0.26 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 9120 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 7740 0.27 Functional ≤ 10μM
Z81051 Z81051 Human Tumor Cell Lines 9120 0.26 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 8290 0.26 Functional ≤ 10μM

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