UCSF

ZINC38206526

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2010 22 No

Popular Name: (2E,5E)-2,5-bis[(3-bromophenyl)methylene]cyclopentanone (2E,5E)-2,5-bis[(3-bromophenyl)m…

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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) 6.03 12.48 -7.01 0 1 0 17 418.128 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 700 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_RAT O54939 Testosterone 17-beta-dehydrogenase 3, Rat 700 0.39 Binding ≤ 1μM
DHB3_RAT O54939 Testosterone 17-beta-dehydrogenase 3, Rat 700 0.39 Binding ≤ 10μM

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

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