UCSF

ZINC13831238

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 14 No

Popular Name: LS-187038 LS-187038

Find On: PubMed — Wikipedia — Google

CAS Number: 34970-69-9

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) 0.86 5.09 -44.36 4 4 1 54 213.33 7 ↓
Mid Mid (pH 6-8) 0.86 4.6 -17.89 3 4 0 53 212.322 7 ↓
Mid Mid (pH 6-8) 0.86 4.58 -18.25 3 4 0 53 212.322 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0005984A1; EP0005985A1; EP0007232A1; EP0009061A1; EP0013071A1; EP0015138A1; EP0028482A1; EP0039989A1; EP0048626A1; EP0049173A2; EP0049618A1; EP0052074A2; EP0053407A2; EP0060182A1; EP0065825A1; EP0068833A2; EP0068834A2; EP0069664A1; EP0087274A2; EP008915 IBM Patent Data

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 3981 0.54 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.71 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 40 0.74 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 84 0.71 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 180 0.67 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 3981.07171 0.54 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 84 0.71 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 180 0.67 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 70 0.72 Functional ≤ 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% )