UCSF

ZINC01590838

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 26 No

Popular Name: 1,1'-(1,4-Phenylene)bis(2-phenylethane-1,2-dione) 1,1'-(1,4-Phenylene)bis(2-phenyl…

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CAS Numbers: 3363-97-1 , [3363-97-1]

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) 3.28 2.67 -10.1 0 4 0 68 342.35 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 125 TCI
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

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 8 0.44 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2.1 0.47 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 14.1 0.42 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 39.1 0.40 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2.1 0.47 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 14.1 0.42 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 39.1 0.40 Binding ≤ 10μM

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