UCSF

ZINC26403974

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 22 No

Popular Name: TEGASEROD MALEATE TEGASEROD MALEATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145158-71-0 , 189188-57-6 , [189188-57-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.98 7.82 -31.25 5 6 1 89 302.402 8 ↓
Ref Reference (pH 7) 2.98 7.83 -31.97 5 6 1 89 302.402 8 ↓
Mid Mid (pH 6-8) 2.98 7.69 -13.91 4 6 0 88 301.394 8 ↓
Mid Mid (pH 6-8) 2.98 7.67 -13.37 4 6 0 88 301.394 8 ↓

Vendor Notes

Note Type Comments Provided By
Therapy 5HT4 receptor agonist, peristaltic stimulant SMDC MicroSource
Patent Database Links EP1913944; EP1939176; US2005165085; US2006106086; US2006270701; US2007191371; US2007203155; US2007244130; US2007259890; US2008279932; US2008292608; WO2005058819; WO2005113506; WO2005113519; WO2005116000; WO2005116016; WO2006002212; WO2006084176; WO2006116 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01187t; 1 maleic acid NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01187t; SALT: 1 maleic acid NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 3.98107171 0.53 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 10000 0.32 Binding ≤ 10μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 3.98107171 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Ligand-gated ion channel transport
Serotonin receptors

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

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