UCSF

ZINC66058771

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 Yes

Popular Name: 7-methyl-5-(4-methylpiperazin-1-yl)-1-(2-naphthylsulfonyl)-2,3-dihydroquinolin-4-one 7-methyl-5-(4-methylpiperazin-1-…

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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) 4.08 12.29 -42.14 1 6 1 62 450.584 3 ↓
Hi High (pH 8-9.5) 4.08 9.91 -12.17 0 6 0 61 449.576 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 47 0.32 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 47 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Rings

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

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