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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	CHEMBL310106
Molecular formula	C34H43ClN4O5S
IUPAC name	(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate
Molecular weight	655.251
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.6
Synonyms	(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate {1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-(3-chloro-phenyl)-butyl]-piperidin-4-yl}-propyl-carbamic acid 3-carbamoyl-benzyl ester BDBM50104273 Carbamic acid, [1-[(3S)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl]-4-piperidinyl]propyl-, [3-(aminocarbonyl)phenyl]methyl ester (3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]-4-piperidyl]-N-propyl-carbamate N-Propyl-N-[1-[(3S)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl]-4-piperidinyl]carbamic acid 3-(aminocarbonyl)benzyl ester AC1LAEJZ [ Show all ]
Inchi Key	AETDPCXHZHTWQD-GDLZYMKVSA-N
Inchi ID	InChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1
PubChem CID	486605
ChEMBL	CHEMBL310106
IUPHAR	N/A
BindingDB	50104273
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.8 nM	PMID11549450	BindingDB
IC50	0.8 nM	PMID11549450	ChEMBL

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