UCSF

ZINC14979644

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 21 No

Popular Name: Iodophenpropit dihydrobromide Iodophenpropit dihydrobromide

Find On: PubMed — Wikipedia — Google

CAS Number: 145196-87-8

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) 3.48 9.95 -84.83 5 4 2 68 416.332 9 ↓
Mid Mid (pH 6-8) 3.48 9.46 -41.88 4 4 1 66 415.324 9 ↓
Mid Mid (pH 6-8) 3.35 9.37 -37.46 4 4 1 69 415.324 8 ↓
Mid Mid (pH 6-8) 3.35 9.35 -41.66 4 4 1 69 415.324 8 ↓
Mid Mid (pH 6-8) 3.48 9.49 -37.59 4 4 1 66 415.324 9 ↓
Mid Mid (pH 6-8) 3.35 9.5 -41.62 4 4 1 69 415.324 8 ↓
Mid Mid (pH 6-8) 3.35 9.52 -37.42 4 4 1 69 415.324 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000076500A2 IBM Patent Data

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 8 0.54 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 7.94328235 0.54 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 15.8489319 0.52 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 7.94328235 0.54 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 15.8489319 0.52 Binding ≤ 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.