UCSF

ZINC13209604

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 12th, 2008 9 Yes

Popular Name: 4-Methylhistamine dihydrochloride 4-Methylhistamine dihydrochloride

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CAS Numbers: 36376-47-3 , 36507-31-0 , 84103-51-5

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) -0.63 1.35 -44 4 3 1 56 126.183 2 ↓
Mid Mid (pH 6-8) -0.63 1.82 -96.48 5 3 2 58 127.191 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Refrigerate Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7943 0.79 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6310 0.81 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 50 1.14 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 50.1187234 1.14 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 7943.28235 0.79 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 6309.57344 0.81 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 50.1187234 1.14 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (s) signalling events
Histamine receptors

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