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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	CHEMBL161093
Molecular formula	C33H40N2O
IUPAC name	(2S,3aS,4S,5S)-2,4-diphenyl-5-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
Molecular weight	480.696
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	7.6
Synonyms	BDBM50110099 (2S,3aS,4S,5S)-2,4-Diphenyl-5-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-hexahydro-pyrrolo[1,2-b]isoxazole (2S,3aalpha)-2alpha,4alpha-Diphenyl-5beta-[4-(3-phenylpropyl)piperidinomethyl]hexahydropyrrolo[1,2-b]isoxazole
Inchi Key	ATQZSLPBLOHQLC-ZWDYZTTJSA-N
Inchi ID	InChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-30-25-35-31(33(30)29-17-8-3-9-18-29)23-32(36-35)28-15-6-2-7-16-28/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30-,31-,32-,33+/m0/s1
PubChem CID	44373852
ChEMBL	CHEMBL161093
IUPHAR	N/A
BindingDB	50110099
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	5.0 nM	PMID11844699	BindingDB,ChEMBL

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