UCSF

ZINC13747368

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 9 Yes

Popular Name: 3-(1H-imidazol-4-yl)propan-1-ol hydrochloride 3-(1H-imidazol-4-yl)propan-1-ol …

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CAS Numbers: 152028-81-4 , 49549-75-9

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) -0.02 0.9 -9.67 2 3 0 49 126.159 3 ↓
Mid Mid (pH 6-8) -0.02 1.3 -36 3 3 1 50 127.167 3 ↓
Mid Mid (pH 6-8) -0.02 0.88 -8.66 2 3 0 49 126.159 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 60 - 62 Enamine Building Blocks
MP 60...62 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 631 0.96 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 398 1.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 630.957344 0.96 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 630.957344 0.96 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 398.107171 1.00 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.