UCSF

ZINC36126672

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 34 Yes

Popular Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidyl]amino]-1-methyl-6-(trifluoromethoxy)quinolin-2-one 4-[[1-(1,3-benzodioxol-5-ylmethy…

Find On: PubMed — Wikipedia — Google

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) 5.09 9.45 -55.97 2 7 1 66 476.475 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 34 0.31 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 34 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.24 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 34 0.31 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 104 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors
Voltage gated Potassium channels

Rings

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