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GLASS

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GPCR

Name	Platelet-activating factor receptor
Species	Homo sapiens (Human)
Gene	PTAFR
Synonym	PAFr PAF-R PAF receptor AGEPC receptor
Disease	Nerve injury Ocular allergy Pain Unspecified Psoriasis Septic shock Solid tumours Stroke Thrombocytopenia Thromboembolism Inflammatory disease Inflammatory bowel disease Conjunctivitis Cerebral infarction Cardiac arrhythmias Allergy Asthma Brain ischaemia [ Show all ]
Length	342
Amino acid sequence	MEPHDSSHMDSEFRYTLFPIVYSIIFVLGVIANGYVLWVFARLYPCKKFNEIKIFMVNLTMADMLFLITLPLWIVYYQNQGNWILPKFLCNVAGCLFFINTYCSVAFLGVITYNRFQAVTRPIKTAQANTRKRGISLSLVIWVAIVGAASYFLILDSTNTVPDSAGSGNVTRCFEHYEKGSVPVLIIHIFIVFSFFLVFLIILFCNLVIIRTLLMQPVQQQRNAEVKRRALWMVCTVLAVFIICFVPHHVVQLPWTLAELGFQDSKFHQAINDAHQVTLCLLSTNCVLDPVIYCFLTKKFRKHLTEKFYSMRSSRKCSRATTDTVTEVVVPFNQIPGNSLKN
UniProt	P25105
Protein Data Bank	5zkq, 5zkp
GPCR-HGmod model	P25105
3D structure model	This structure is from PDB ID 5zkq.
BioLiP	BL0417415, BL0417417,BL0417419, BL0417416,BL0417418, BL0417414
Therapeutic Target Database	T87023
ChEMBL	CHEMBL250
IUPHAR	334
DrugBank	BE0005561

Ligand

Name	CHEMBL20033
Molecular formula	C28H18ClN5O2
IUPAC name	2-[3-[6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
Molecular weight	491.935
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	2.7
Synonyms	1-Methyl-6-(2-chlorophenyl)-8-[3-[(2,3-dihydro-1,3-dioxo-1H-isoindol)-2-yl]-1-propynyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine BDBM50011659 SCHEMBL9379492 2-{3-[6-(2-Chloro-phenyl)-1-methyl-4H-2,3,5,10b-tetraaza-benzo[e]azulen-8-yl]-prop-2-ynyl}-isoindole-1,3-dione
Inchi Key	CMMNDFAEJOVKBM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H18ClN5O2/c1-17-31-32-25-16-30-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)34(17)25)7-6-14-33-27(35)19-8-2-3-9-20(19)28(33)36/h2-5,8-13,15H,14,16H2,1H3
PubChem CID	14851837
ChEMBL	CHEMBL20033
IUPHAR	N/A
BindingDB	50011659
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	20.0 nM	PMID2002463	BindingDB,ChEMBL
ID50	0.02 mg.kg-1	PMID2002463	ChEMBL
Inhibition	32.0 %	PMID2002463	ChEMBL
Inhibition	99.0 %	PMID2002463	ChEMBL

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