UCSF

ZINC13582503

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 29 Yes

Popular Name: 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile 3-[4-[4-(2-methoxyphenyl)piperaz…

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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) 4.41 11.66 -44.03 2 5 1 56 389.523 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5418237 IBM Patent Data

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 0.43 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.7 0.44 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1 0.43 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3 0.41 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.7 0.44 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1 0.43 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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