UCSF

ZINC01747039

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 16 No

Popular Name: 2,2'-PYRIDIL 2,2'-PYRIDIL

Find On: PubMed — Wikipedia — Google

CAS Number: 492-73-9

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) 0.27 5.15 -11.26 0 4 0 60 212.208 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 154 - 156 KeyOrganics
MP 154...156 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 484 0.55 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 152 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 125.892541 0.60 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 152 0.60 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 125.892541 0.60 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 152 0.60 Binding ≤ 10μM

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