UCSF

ZINC05794229

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2006 23 Yes

Popular Name: 3-Methyl-2-(4-propylphenyl)quinoline-4-carboxylic acid 3-Methyl-2-(4-propylphenyl)quino…

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CAS Numbers: 901555-88-2 , [901555-88-2]

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) 5.32 0.84 -55.48 0 3 -1 53 304.369 4 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 400 0.39 Binding ≤ 1μM
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 400 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events

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