UCSF

ZINC53313830

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 35 No

Popular Name: (E)-1-[2-(4-chlorophenyl)-4-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenyl-prop-2-en- (E)-1-[2-(4-chlorophenyl)-4-hydr…

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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) 8.32 15.96 -9.84 1 3 0 54 478.975 7 ↓
Mid Mid (pH 6-8) 8.32 16.75 -51.14 0 3 -1 57 477.967 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 4400 0.21 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 5000 0.21 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 4400 0.21 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 5000 0.21 ADME/T ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.