UCSF

ZINC13452441

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 23 Yes

Popular Name: 5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole 5-Chloro-1-(4-fluorophenyl)-3-(p…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 138900-27-3 , [138900-27-3]

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) 4.06 11.67 -45.47 2 2 1 22 329.826 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 204 0.41 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 23 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 23 0.46 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 204 0.41 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 3.8 0.51 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 3.8 0.51 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 3.8 0.51 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 23 0.46 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 204 0.41 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 3.8 0.51 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 3.8 0.51 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 3.8 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors
Voltage gated Potassium channels

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

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