UCSF

ZINC13671723

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 14 No

Popular Name: 1,2-di(3-thienyl)-1,2-ethanedione 1,2-di(3-thienyl)-1,2-ethanedione

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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) 1.78 5.82 -4.6 0 2 0 34 222.29 3 ↓

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 365 0.64 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 6540 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 363.078055 0.64 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2410 0.56 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 6540 0.52 Binding ≤ 10μM

Rings

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