UCSF

ZINC64549862

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 No

Popular Name: (E)-3-(4-dimethylaminophenyl)-1-(1,1,4,4,7-pentamethyltetralin-6-yl)prop-2-en-1-one (E)-3-(4-dimethylaminophenyl)-1-…

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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) 6.92 14.5 -7.19 0 2 0 20 375.556 4 ↓
Lo Low (pH 4.5-6) 6.92 15.27 -39.15 1 2 0 22 376.564 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6590 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6590 0.26 Functional ≤ 10μM

Rings

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

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