UCSF

ZINC36160914

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 33 Yes

Popular Name: 4-[2-(4-fluorophenyl)-5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-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) 4.82 9.68 -11.55 1 5 0 66 465.525 5 ↓
Lo Low (pH 4.5-6) 4.82 10.93 -41.81 2 5 1 67 466.533 5 ↓

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 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 Binding ≤ 10μM

Rings

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