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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	Ancriviroc
Molecular formula	C28H37BrN4O3
IUPAC name	[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
Molecular weight	557.533
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.3
Synonyms	(4-{(4-Bromo-phenyl)-[(Z)-ethoxyimino]-methyl}-4''''''''-methyl-[1,4'''''''']bipiperidinyl-1''''''''-yl)-(2,4-dimethyl-1-oxy-pyridin-3-yl)-methanone L023973 SC-351125 SCH-C & AOP-RANTES [3H]SCH 351125 {4-[(4-Bromo-phenyl)-ethoxyimino-methyl]-4''''-methyl-[1,4'''']bipiperidinyl-1''''-yl}-(2,4-dimethyl-1-oxy-pyridin-3-yl)-methanone 3-(4-((4-bromophenyl)(ethoxyimino)methyl)-4''''-methyl-1,4''''-bipiperidine-1''''-carbonyl)-1,2,4-trimethylpyridinium BDBM50104931 Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-bipiperidin)-4-yl)-, O-ethyloxime, (Z)-, N1-oxide AOP-RANTES SCH 351125 (non-stereospecific) SCH-C cpd (2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4']bipiperidinyl-1'-yl)-methanone 4-((4-bromophenyl)-(ethoxyimino)methyl)-1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl-1,4'-bipiperidine N-oxide D07KVP Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES SCH-351125 UNII-322WXU4AU2 [3H]Sch-351125 (4-{(4-Bromo-phenyl)-[(Z)-ethoxyimino]-methyl}-4''-methyl-[1,4'']bipiperidinyl-1''-yl)-(2,4-dimethyl-1-oxy-pyridin-3-yl)-methanone AK671/SCH-C LS-183687 SCH 351125 SCH-C & PA14 305792-46-5 Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-pipiperidin)-4-yl)-, O-ethyloxime, N1-oxide SCH 351125 AOP-RANTES SCH351125 (4-{(4-Bromo-phenyl)-[(E)-ethoxyimino]-methyl}-4''''-methyl-[1,4'''']bipiperidinyl-1''''-yl)-(2,4-dimethyl-1-oxy-pyridin-3-yl)-methanone D0G6JE Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & PRO 140 (Anti-CCR5 monoclonal antibody) SCH-C [3H]ancriviroc [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone 1'-[(2,4-Dimethyl-1-oxidopyridin-3-yl)carbonyl]-4'-methyl-1,4'-bipiperidine Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-bipiperidin)-4-yl)-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES SCH 351125 & AOP-RANTES SCH-C AOP-RANTES 322WXU4AU2 CHEMBL78535 Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide SCH C SCHEMBL2939134 [ Show all ]
Inchi Key	ZGDKVKUWTCGYOA-URGPHPNLSA-N
Inchi ID	InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+
PubChem CID	9574343
ChEMBL	CHEMBL78535
IUPHAR	804, 802
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Kd	1.25893 nM	PMID16304152	IUPHAR
Ki	1.99526 - 15.8489 nM	PMID16476734, PMID16304152, PMID11585437	IUPHAR
Ki	2.1 nM	PMID11585437, PMID14521412	ChEMBL

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