UCSF

ZINC13827282

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 19 No

Popular Name: (E)-1-(2-ethoxyphenyl)-3-(4-pyridyl)prop-2-en-1-one (E)-1-(2-ethoxyphenyl)-3-(4-pyri…

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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) 2.91 8.96 -12 0 3 0 39 253.301 5 ↓
Lo Low (pH 4.5-6) 2.91 9.23 -43.96 1 3 1 40 254.309 5 ↓

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 1650 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 1650 0.43 Functional ≤ 10μM

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