UCSF

ZINC26954229

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 29 Yes

Popular Name: N-[4-[4-(m-tolyl)piperazin-1-yl]butyl]benzofuran-2-carboxamide N-[4-[4-(m-tolyl)piperazin-1-yl]…

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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) 4.28 10.27 -48.47 2 5 1 50 392.523 7 ↓
Mid Mid (pH 6-8) 4.28 7.9 -10.61 1 5 0 49 391.515 7 ↓

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 12 0.38 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 230 0.32 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3290 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.38 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 930 0.29 Binding ≤ 10μM
DRD2-9-E Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 263 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 584 0.30 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 263 0.32 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 143 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 930 0.29 Binding ≤ 1μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 15 0.38 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11.9 0.38 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 15.3 0.38 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 263 0.32 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 263 0.32 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1240 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 143 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 930 0.29 Binding ≤ 10μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 15 0.38 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11.9 0.38 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 15.3 0.38 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.