UCSF

ZINC00004346

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 Yes

Popular Name: 2-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-thiazole 2-[(5-methyl-1H-imidazol-4-yl)me…

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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) 2.68 -0.85 -10.66 1 3 0 41 255.346 3 ↓
Ref Reference (pH 7) 2.68 8.29 -36.34 2 3 1 43 256.354 3 ↓
Mid Mid (pH 6-8) 2.68 -0.64 -36.37 2 3 1 42 256.354 3 ↓
Mid Mid (pH 6-8) 2.68 7.83 -10.34 1 3 0 42 255.346 3 ↓

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 2 0.68 Binding ≤ 10μM
5HT3B-3-E Serotonin 3b (5-HT3b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 1.8 0.68 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.5 0.69 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.5 0.69 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 1.8 0.68 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.5 0.69 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.5 0.69 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.