UCSF

ZINC02555760

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 19 No

Popular Name: 1-(4-NITROPHENYL)-2-PHENYLETHANE-1,2-DIONE 1-(4-NITROPHENYL)-2-PHENYLETHANE…

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CAS Number: 22711-24-6

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) 2.57 2.45 -7.84 0 5 0 79 255.229 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 215 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 31 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 213.796209 0.49 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 21.7 0.56 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 30.6 0.55 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 213.796209 0.49 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 21.7 0.56 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 30.6 0.55 Binding ≤ 10μM

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