UCSF

ZINC64549722

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: 5-[2-[(2S)-4-(7-fluoro-2-methyl-5-quinolyl)-2-methyl-piperazin-1-yl]ethyl]-1,6-dimethyl-quinolin-2-o 5-[2-[(2S)-4-(7-fluoro-2-methyl-…

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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) 4.89 14.61 -65.2 1 5 1 43 459.589 4 ↓
Mid Mid (pH 6-8) 4.89 12.49 -13.44 0 5 0 41 458.581 4 ↓
Lo Low (pH 4.5-6) 4.89 14.99 -107.92 2 5 2 44 460.597 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 4 0.35 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
ERG-1-E Transcriptional Regulator ERG (cluster #1 Of 1), Eukaryotic Eukaryotes 1259 0.24 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 3.98107171 0.35 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 1000 0.25 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 1000 0.25 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1 0.37 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 3.98107171 0.35 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 1000 0.25 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 1000 0.25 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1 0.37 Binding ≤ 10μM
ERG_HUMAN P11308 Transcriptional Regulator ERG, Human 1258.92541 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.