UCSF

ZINC20668191

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2008 24 Yes

Popular Name: Imidazo[1,2-a]pyridine, 2-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]- Imidazo[1,2-a]pyridine, 2-[[4-(2…

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CAS Number: 885446-91-3

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) 2.94 7.44 -30.45 1 5 1 34 323.42 4 ↓
Hi High (pH 8-9.5) 2.94 7.02 -11.73 0 5 0 33 322.412 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 2200 0.33 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5900 0.31 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3900 0.32 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Functional ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 990 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 98 0.41 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 98 0.41 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 98 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 110 0.41 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2.8 0.50 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 98 0.41 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 98 0.41 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 98 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 110 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3900 0.32 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2.8 0.50 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2200 0.33 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 5900 0.31 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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

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