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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	Apafant
Molecular formula	C22H22ClN5O2S
IUPAC name	3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
Molecular weight	455.961
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	1.1
Synonyms	BRN 4302553 D01652 DTXSID5048974 LS-92643 Oprea1_587188 Tox21_113594 1-Propanone, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-;1-Propanone, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)- WEB2086 3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one(WEB 2086) Apafant [USAN:INN] CAS-105219-56-5 D0X7ZW GTPL1860 NCGC00092377-01 RT-016257 UNII-J613NI05SV ZINC608180 4-(3-(4-(o-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepin-2-yl)propionyl)morpholine AKOS024457059 Apafantum BDBM50000714 CHEMBL280164 DSSTox_GSID_48974 J613NI05SV NCGC00092377-04 SR-01000945084-1 (E)-3-(4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl)-1-morpholinopropan-1-one WEB 2086BS 3-(4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl)-1-morpholinopropan-1-one 4-[3-[4[(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a]diazepin-2-yl]-1-oxopropyl]morpholine Apafant (JAN/USAN/INN) C-33070 D07DKC FT-0662248 MolPort-003-844-652 PDSP1_000669 Tox21_113594_1 105219-56-5 WEB2086, >=98% (HPLC) 3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one(WEB2086) AC1L246K Apafanto CHEBI:92490 DE-081 HMS3268N16 NCGC00092377-02 SCHEMBL94167 Web 2086 219W565 [3H]apafant 4-[3-[4-(2-CHLOROPHENYL)-9-METHYL-6H-THIENO[3,2-F][1,2,4]TRIAZOLO[4,3-A][1,4]DIAZEPIN-2-YL]-1-OXOPROPYL]-MORPHOLINE AN-34008 Apafantum [INN-Latin] BRD-K28115081-001-01-9 CTK8F0015 DSSTox_RID_83168 L001111 NCGC00183135-01 Tox21_113429 WEB-2086 3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one 4-[3-[4[(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a]diazepin-2-yl]-1-oxopropyl]]morpholine Apafant (ophthalmic formulation), Santen C22H22ClN5O2S D0CB8W GTPL1859 Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-1-oxopropyl)- PDSP2_000659 triazolodiazepine ZB014596 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one AC1Q3P7E Apafanto [INN-Spanish] DSSTox_CID_28900 J-001361 NCGC00092377-03 SR-01000945084 WEB 2086 BS 3-(4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-2-yl)-1-(4-morpholinyl)-1-propanone [3H]WEB 2086 4-[3-[4-(2-chlorophenyl)-9-methyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-oxopropyl]morpholine B7024 [ Show all ]
Inchi Key	JGPJQFOROWSRRS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
PubChem CID	65889
ChEMBL	CHEMBL280164
IUPHAR	1860, 1859
BindingDB	50000714
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	40.0 nM	PMID1671420	BindingDB,ChEMBL
IC50	50.0 nM	, Bioorg. Med. Chem. Lett., (1992) 2:6:597	BindingDB,ChEMBL
IC50	94.0 nM	PMID9599246	BindingDB,ChEMBL
IC50	200.0 nM	PMID2016721, PMID2754709, PMID2002463	BindingDB,ChEMBL
ID50	0.03 mg.kg-1	PMID2002463	ChEMBL
Inhibition	42.0 %	PMID2002463	ChEMBL
Inhibition	99.0 %	PMID2002463	ChEMBL
Kd	10.0 - 39.8107 nM	PMID1657923, PMID11560941, PMID7594622	IUPHAR
Ki	23.2 nM	PMID2156995	PDSP,BindingDB
Ki	31.6228 - 6309.58 nM	PMID8798529, PMID8380690	IUPHAR
Ki	39.6 nM	PMID2156995	PDSP,BindingDB
Ki	79.3 nM	PMID2841449	PDSP,BindingDB

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