UCSF

ZINC00871076

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2004 30 No

Popular Name: 2-[(2-methyl-4-quinolyl)thio]-N-[(E)-(3,4,5-trimethoxybenzylidene)amino]acetamide 2-[(2-methyl-4-quinolyl)thio]-N-…

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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) 3.75 8.12 -23.06 1 7 0 82 425.51 8 ↓
Lo Low (pH 4.5-6) 3.75 8.39 -47.49 2 7 1 83 426.518 8 ↓

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 10 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE10_MOUSE Q8CA95 CAMP And CAMP-inhibited CGMP 3',5'-cyclic Phosphodiesterase 10A, Mouse 10 0.37 Binding ≤ 1μM
PDE10_MOUSE Q8CA95 CAMP And CAMP-inhibited CGMP 3',5'-cyclic Phosphodiesterase 10A, Mouse 10 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events

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

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