UCSF

ZINC36161059

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 25 Yes

Popular Name: 4-[2-(4-fluorophenyl)-5-[(2S)-1-methyl-2-piperidyl]-1H-pyrrol-3-yl]pyridine 4-[2-(4-fluorophenyl)-5-[(2S)-1-…

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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) 4.26 11.22 -41.7 2 3 1 33 336.434 3 ↓
Hi High (pH 8-9.5) 4.26 8.98 -5.12 1 3 0 32 335.426 3 ↓
Lo Low (pH 4.5-6) 4.26 11.7 -86 3 3 2 34 337.442 3 ↓

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 3 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 0.48 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 0.48 Binding ≤ 10μM

Rings

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