UCSF

ZINC36161153

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Substance Information

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

Popular Name: (2S)-2-[[4-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-2-yl]-1-piperidyl]methyl]-1,4-dimethyl-pipera (2S)-2-[[4-[5-(4-fluorophenyl)-4…

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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) 3.67 14.32 -112.21 3 5 2 41 449.618 5 ↓
Hi High (pH 8-9.5) 3.67 9.97 -6.23 1 5 0 38 447.602 5 ↓
Mid Mid (pH 6-8) 3.67 11.92 -43.72 2 5 1 40 448.61 5 ↓
Mid Mid (pH 6-8) 3.67 12.36 -39.48 2 5 1 40 448.61 5 ↓
Lo Low (pH 4.5-6) 3.67 14.8 -165.8 4 5 3 42 450.626 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 1 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.08 0.38 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.08 0.38 Binding ≤ 10μM

Rings

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