UCSF

ZINC36161148

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 39 No

Popular Name: (2R)-2-[[4-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-2-yl]-1-piperidyl]methyl]-1,4-bis(methylsulfo (2R)-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) 2.42 8.03 -71.02 2 9 1 108 576.74 7 ↓
Hi High (pH 8-9.5) 2.42 5.87 -23.74 1 9 0 107 575.732 7 ↓
Lo Low (pH 4.5-6) 2.42 8.5 -112.58 3 9 2 109 577.748 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 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.41 0.32 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.41 0.32 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.