UCSF

ZINC36161131

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 36 Yes

Popular Name: 2-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-met 2-[[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) 3.93 14.15 -52.06 2 6 1 68 482.583 8 ↓
Hi High (pH 8-9.5) 3.93 11.73 -12.96 1 6 0 67 481.575 8 ↓
Lo Low (pH 4.5-6) 3.93 14.47 -104.39 3 6 2 69 483.591 8 ↓

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 0.11 0.39 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.11 0.39 Binding ≤ 10μM

Rings

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