UCSF

ZINC03311689

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 18 No

Popular Name: 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione 1-(3,4-Dimethylphenyl)-2-phenyle…

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CAS Number: 59411-15-3

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) 3.43 2.55 -7.71 0 2 0 34 238.286 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 63 - 65 Enamine Building Blocks
MP 63...65 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 99 0.54 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 92 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 100 0.54 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 108 0.54 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 3.2 0.66 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 100 0.54 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 108 0.54 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 3.2 0.66 Binding ≤ 10μM

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