UCSF

ZINC01566855

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 20 No

Popular Name: 4,4'-Dimethoxybenzil 4,4'-Dimethoxybenzil

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CAS Numbers: 1226-42-2 , [1226-42-2]

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) 2.72 2 -8.17 0 4 0 52 270.284 5 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 131 - 134 Acros Organics
Melting_Point 132-134? Alfa-Aesar
Melting_Point 132-134° Alfa-Aesar
MP 133 TCI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 3410 0.38 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 580 0.44 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 70.2 0.50 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 3388.44156 0.38 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 580 0.44 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 70.2 0.50 Binding ≤ 10μM

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