UCSF

ZINC64549647

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 Yes

Popular Name: 1,6-dimethyl-5-[2-[4-(2-methyl-5-quinolyl)piperazin-1-yl]ethyl]quinolin-2-one 1,6-dimethyl-5-[2-[4-(2-methyl-5…

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) 4.44 13.9 -66.43 1 5 1 43 427.572 4 ↓
Mid Mid (pH 6-8) 4.44 14.28 -108.67 2 5 2 44 428.58 4 ↓
Mid Mid (pH 6-8) 4.44 11.66 -13.61 0 5 0 41 426.564 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ERG-1-E Transcriptional Regulator ERG (cluster #1 Of 1), Eukaryotic Eukaryotes 3981 0.24 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.630957344 0.40 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 1.99526231 0.38 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.630957344 0.40 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 1.99526231 0.38 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.35 Binding ≤ 10μM
ERG_HUMAN P11308 Transcriptional Regulator ERG, Human 3981.07171 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

Rings

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

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