UCSF

ZINC05116719

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 21 Yes

Popular Name: (R)-(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone hydrochloride (R)-(1-Methyl-1H-indol-3-yl)(4,5…

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CAS Numbers: 132036-39-6 , 132036-88-5 , 132907-72-3

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) 2.63 9.61 -17.17 1 4 0 51 279.343 2 ↓
Ref Reference (pH 7) 2.63 9.61 -17.21 1 4 0 51 279.343 2 ↓
Mid Mid (pH 6-8) 2.63 10.07 -47.01 2 4 1 52 280.351 2 ↓
Mid Mid (pH 6-8) 2.63 10.07 -46.96 2 4 1 52 280.351 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Indications Antiemetic KeyOrganics Bioactives
PUBCHEM_PATENT_ID US5225407; US5344927; US5496942; US5985866; WO2000048581A2; WO2000048597A1 IBM Patent Data

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 0 0.00 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.1 0.67 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 0.1 0.67 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 0.1 0.67 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 0.1 0.67 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 0.1 0.67 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.1 0.67 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 0.1 0.67 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 0.1 0.67 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 0.1 0.67 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 0.1 0.67 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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

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