UCSF

ZINC19874821

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 12th, 2008 19 No

Popular Name: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]guanidine 3-(4,6-dimethylpyrimidin-2-yl)-1…

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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) 0.76 8.71 -42.22 5 7 1 104 260.325 6 ↓
Ref Reference (pH 7) 0.76 8.94 -39.38 5 7 1 104 260.325 6 ↓
Hi High (pH 8-9.5) 0.76 8.45 -14.39 4 7 0 102 259.317 6 ↓
Hi High (pH 8-9.5) 0.76 8.42 -12.91 4 7 0 102 259.317 6 ↓
Hi High (pH 8-9.5) 0.76 8.23 -14.49 4 7 0 102 259.317 6 ↓
Hi High (pH 8-9.5) 0.76 8.25 -14.7 4 7 0 102 259.317 6 ↓
Mid Mid (pH 6-8) 0.20 6.2 -46.88 5 7 1 106 260.325 5 ↓
Mid Mid (pH 6-8) 0.20 5.73 -15.62 4 7 0 105 259.317 5 ↓
Mid Mid (pH 6-8) 0.20 5.71 -16 4 7 0 105 259.317 5 ↓
Mid Mid (pH 6-8) 0.20 6.22 -46.76 5 7 1 106 260.325 5 ↓
Mid Mid (pH 6-8) 0.20 5.71 -15.47 4 7 0 105 259.317 5 ↓
Mid Mid (pH 6-8) 0.63 8.28 -37.22 5 7 1 106 260.325 5 ↓
Mid Mid (pH 6-8) 0.76 8.14 -37.24 5 7 1 104 260.325 6 ↓
Mid Mid (pH 6-8) 0.20 5.69 -16.22 4 7 0 105 259.317 5 ↓
Lo Low (pH 4.5-6) 0.20 6.17 -46.92 5 7 1 106 260.325 5 ↓
Lo Low (pH 4.5-6) 0.76 8.89 -83.05 6 7 2 105 261.333 6 ↓
Lo Low (pH 4.5-6) 0.63 8.87 -83.23 6 7 2 108 261.333 5 ↓
Lo Low (pH 4.5-6) 0.76 8.86 -83.26 6 7 2 105 261.333 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 85 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 85 0.52 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 85 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.