UCSF

ZINC02559937

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 9 Yes

Popular Name: N-METHYL-1H-IMIDAZOLE-4-ETHANAMINE DIHYDROCHLORIDE N-METHYL-1H-IMIDAZOLE-4-ETHANAMI…

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CAS Numbers: 16503-22-3 , 16503-22-3; 673-50-7 , 673-50-7

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) 0.13 2.72 -37.82 3 3 1 45 126.183 3 ↓
Lo Low (pH 4.5-6) 0.13 3.19 -92.89 4 3 2 47 127.191 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 1.31 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 316 1.01 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 3.98107171 1.31 Binding ≤ 1μM
HRH3_CAVPO Q9JI35 Histamine H3 Receptor, Guinea Pig 2.51188643 1.34 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 19 1.20 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 316.227766 1.01 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 3.98107171 1.31 Binding ≤ 10μM
HRH3_CAVPO Q9JI35 Histamine H3 Receptor, Guinea Pig 2.51188643 1.34 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 19 1.20 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 316.227766 1.01 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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