UCSF

ZINC36161141

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 34 Yes

Popular Name: N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]eth N-[[2-(4-fluorophenyl)-3-[2-[(1S…

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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) 4.69 15.53 -57.37 2 5 1 60 452.557 7 ↓
Hi High (pH 8-9.5) 4.69 14.16 -12.23 1 5 0 55 451.549 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.14 0.41 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.14 0.41 Binding ≤ 10μM

Rings

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