UCSF

ZINC14951170

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 20 No

Popular Name: Clobenpropit dihydrobromide Clobenpropit dihydrobromide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145231-35-2 , 145231-35-2; 145231-45-4 , 145231-45- , 145231-45-4

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) 2.54 8.47 -84.45 5 4 2 70 310.854 7 ↓
Hi High (pH 8-9.5) 2.67 8.11 -8.6 3 4 0 65 308.838 8 ↓
Mid Mid (pH 6-8) 2.67 8.13 -38.57 4 4 1 66 309.846 8 ↓
Mid Mid (pH 6-8) 2.54 8 -36.36 4 4 1 69 309.846 7 ↓
Mid Mid (pH 6-8) 2.54 8.13 -42.24 4 4 1 69 309.846 7 ↓
Mid Mid (pH 6-8) 2.54 8.16 -38.08 4 4 1 69 309.846 7 ↓
Mid Mid (pH 6-8) 2.54 7.98 -40.77 4 4 1 69 309.846 7 ↓
Mid Mid (pH 6-8) 2.67 8.1 -42.93 4 4 1 66 309.846 8 ↓

Vendor Notes

Note Type Comments Provided By
MP 215 - 216 °C Fluorochem
Purity >98% Fluorochem
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 0752 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 0752 NIH Clinical Collection via PubChem

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 3 0.60 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.338844156 0.66 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 0.6 0.65 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 10 0.56 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.338844156 0.66 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 0.6 0.65 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 10 0.56 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 1 0.63 Functional ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.58 0.65 Functional ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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

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