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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	4,4'-Dimethoxy-2,2'-bipyridine
Molecular formula	C12H12N2O2
IUPAC name	4-methoxy-2-(4-methoxypyridin-2-yl)pyridine
Molecular weight	216.24
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	1.4
Synonyms	4-4 inverted exclamation marka-Dimethoxy-2-2 inverted exclamation marka-bipyridine AC1MBZZB BDBM50401349 DTXSID50370043 SC-65740 17217-57-1 4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine AJ-22177 CS-W004762 I02-6155 ST50405823 4,4'-Dimethoxy-2,2'-bipyridyl A811383 ANW-22557 D40033 KS-000002EK ZB013321 4-4'-Dimethoxy-2-2'-bipyridine, 97% ACM17217571 EOS221 SCHEMBL182529 2,2'-Bipyridine, 4,4'-dimethoxy- 4-methoxy-2-(4-methoxypyridin-2-yl)pyridine AK-63314 CTK0I3310 IMEVSAIFJKKDAP-UHFFFAOYSA-N TR-035907 4,4'-Dimethoxy-[2,2']bipyridinyl AC-20760 AX8018852 DS-15216 MolPort-000-003-159 ZINC403962 4-methoxy-2-(4-methoxy(2-pyridyl))pyridine ACMC-1C6X1 CHEMBL2205808 FT-0647788 ST24042505 AKOS015851874 D3886 KB-35464 VP14604 [ Show all ]
Inchi Key	IMEVSAIFJKKDAP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H12N2O2/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12/h3-8H,1-2H3
PubChem CID	2733927
ChEMBL	CHEMBL2205808
IUPHAR	N/A
BindingDB	50401349
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	19952.6 nM	PMID22957890	BindingDB,ChEMBL
EC50	22000.0 nM	PMID22957890	BindingDB,ChEMBL
FC	4.7 -	PMID22957890	ChEMBL
IC50	1511000.0 nM	PMID22957890	BindingDB,ChEMBL
IC50	1584890.0 nM	PMID22957890	BindingDB,ChEMBL
Inhibition	751.0 %	PMID22957890	ChEMBL
Ratio EC50	0.87 -	PMID22957890	ChEMBL

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