UCSF

ZINC28825320

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 23 Yes

Popular Name: 4-[[3-[4-(1-piperidyl)but-1-ynyl]phenyl]methyl]morpholine 4-[[3-[4-(1-piperidyl)but-1-ynyl…

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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) 2.97 9.78 -39.19 1 3 1 17 313.465 4 ↓
Hi High (pH 8-9.5) 2.97 7.49 -4.86 0 3 0 16 312.457 4 ↓
Lo Low (pH 4.5-6) 2.97 12.13 -87.85 2 3 2 18 314.473 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.8 0.55 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 7.07945784 0.50 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10000 0.30 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 7.07945784 0.50 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.8 0.55 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 10000 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Histamine receptors

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

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