UCSF

ZINC00608261

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 26 Yes

Popular Name: Clebopride maleate Clebopride maleate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 55905-53-8 , 57645-91-7 , [84370-95-6]

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) 3.57 8.75 -43.45 4 5 1 69 374.892 5 ↓
Hi High (pH 8-9.5) 4.03 14.43 -17.29 1 11 0 109 532.649 5 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antiemetic, antispasmodic SMDC Iconix

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 89 0.38 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 89 0.38 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 89 0.38 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.38 Binding ≤ 10μM
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.36 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 603 0.33 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 890 0.33 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 890 0.33 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 600 0.34 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 600 0.34 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 600 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 12 0.43 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.13 0.48 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10.4 0.43 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.2 0.46 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 602.559586 0.33 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 89 0.38 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 89 0.38 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 89 0.38 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 104 0.38 Binding ≤ 1μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 104 0.38 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 890 0.33 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 890 0.33 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 600 0.34 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 600 0.34 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 600 0.34 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 6000 0.28 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 12 0.43 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.13 0.48 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10.4 0.43 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.2 0.46 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 602.559586 0.33 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 89 0.38 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 89 0.38 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 89 0.38 Binding ≤ 10μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 104 0.38 Binding ≤ 10μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 104 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Neurotransmitter Clearance In The Synaptic Cleft
Serotonin receptors
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin
Voltage gated Potassium channels

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