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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	C-C chemokine receptor type 5
Species	Homo sapiens (Human)
Gene	CCR5
Synonym	CD195 chemokine (C-C motif) receptor 5 (gene/pseudogene) CHEMR13 CCR5 CCR-5 CC-CKR-5 CC CKR5 HIV-1 fusion coreceptor C-C CKR-5 MIP-1 alpha receptor CKR5 [ Show all ]
Disease	Human immunodeficiency virus infection
Length	352
Amino acid sequence	MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
UniProt	P51681
Protein Data Bank	4mbs, 6aky, 6akx, 5uiw
GPCR-HGmod model	P51681
3D structure model	This structure is from PDB ID 4mbs.
BioLiP	BL0430746, BL0430745, BL0430742,BL0430744, BL0430741,BL0430743, BL0382816, BL0256313,BL0256315, BL0256312,BL0256314
Therapeutic Target Database	T72171
ChEMBL	CHEMBL274
IUPHAR	62
DrugBank	BE0000911

Ligand

Name	128143-88-4
Molecular formula	C15H11N3O
IUPAC name	2,6-dipyridin-2-yl-1H-pyridin-4-one
Molecular weight	249.273
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.3
Synonyms	CTK0H4325 KS-00000USR ZB013138 1'H-[2,2';6',2 '']terpyridine-4'-one 2,6-Bis(2-pyridyl)-4(1H)-pyridone 4-Terpyridone AKOS015912996 AX8067954 I14-41476 MolPort-020-169-847 [2,2':6',2''-Terpyridin]-4'-ol 1'H-[2,2';6',2'']terpyridine-4'-one 2,6-bis(pyridin-2-yl)-4(1h)-pyridone AC-27853 CHEMBL2205804 J-400598 SCHEMBL1988750 2,2':6',2''-Terpyridin-4'-ol 2,6-dipyridin-2-yl-1H-pyridin-4-one ACMC-20m41v EOS227 KS-00001KN4 ZINC403259 1'H-[2,2';6',2'']terpyridin-4'-on 2,6-Bis(2-pyridyl)-4(1H)-pyridone, 98% AKOS015914629 BDBM50401356 I14-48284 OC1=CC(=NC(=C1)C1=CC=CC=N1)C1=NC=CC=C1 [2,2,6,2-terpyridin]-4(1H)-one 101003-65-0 2,6-Bis(pyridine-2-yl)pyridine-4(1H)-one AC1LDIYW CTK0H0167 KB-280983 Z2460 1'H-[2,2',6',2'']Terpyridin-4'-one 2,6-?Bis(2-?pyridyl)?-?4(1H)-pyridone 4'-HYDROXY-2,2':6',2''-TERPYRIDINE AJ-22002 ANW-19055 HRORSVNZQWCZTD-UHFFFAOYSA-N MolPort-003-934-494 [2,2':6',2''-Terpyridin]-4'(1'H)-one 1'H-[2,2';6',2'']terpyridin-4'-one 2,6-Bis(2-pyridyl)-4(1H)-pyridone,98% 6-(pyridin-2-yl)-[2,2'-bipyridine]-4-ol J-005568 SC-70393 2,6-bis-pyridyl-4-(1H)-pyridone ACMC-209bep [ Show all ]
Inchi Key	HRORSVNZQWCZTD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H11N3O/c19-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13/h1-10H,(H,18,19)
PubChem CID	619353
ChEMBL	CHEMBL2205804
IUPHAR	N/A
BindingDB	50401356
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<1000000.0 nM	PMID22957890	BindingDB,ChEMBL
EC50	>1000000.0 nM	PMID22957890	ChEMBL
IC50	501187.0 nM	PMID22957890	BindingDB,ChEMBL
IC50	519000.0 nM	PMID22957890	BindingDB,ChEMBL
Inhibition	775.0 %	PMID22957890	ChEMBL

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