UCSF

ZINC01601014

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 No

Popular Name: 1,2-bis{3-nitrophenyl}-1,2-ethanedione 1,2-bis{3-nitrophenyl}-1,2-ethan…

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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) 2.48 2.97 -16.45 0 8 0 125 300.226 5 ↓

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 267 0.42 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 397 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 267 0.42 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 397 0.41 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 267 0.42 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 397 0.41 Binding ≤ 10μM

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