UCSF

ZINC13671725

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 16 No

Popular Name: 1,2-bis(4-bromo-2-thienyl)ethane-1,2-dione 1,2-bis(4-bromo-2-thienyl)ethane…

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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) 3.88 7.29 -4.32 0 2 0 34 380.082 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 30 0.66 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 573 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 2.2 0.76 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 573 0.55 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 2.2 0.76 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 573 0.55 Binding ≤ 10μM

Rings

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

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