UCSF

ZINC28335373

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 35 No

Popular Name: N-[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-N',N'-dimethyl-quinazoline N-[4-[[[4-bromo-2-(trifluorometh…

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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) 6.55 14.15 -90.46 4 6 2 68 554.455 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 360 0.26 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 4.9 0.33 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 360 0.26 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 4.9 0.33 Binding ≤ 10μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 2400 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events
Peptide ligand-binding receptors

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