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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	CHEMBL1683055
Molecular formula	C25H36F3N3O2
IUPAC name	[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
Molecular weight	467.577
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.2
Synonyms	SCHEMBL3327106 AOPWQMZXHFQASV-QPPBQGQZSA-N ((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone BDBM50337602 N-[(1R,3S)-3-isopropyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)cyclopentyl]tetrahydro-2H-pyran-4-amine
Inchi Key	AOPWQMZXHFQASV-QPPBQGQZSA-N
Inchi ID	InChI=1S/C25H36F3N3O2/c1-18(2)24(9-6-21(17-24)29-20-7-14-33-15-8-20)23(32)31-12-10-30(11-13-31)22-5-3-4-19(16-22)25(26,27)28/h3-5,16,18,20-21,29H,6-15,17H2,1-2H3/t21-,24+/m1/s1
PubChem CID	11669935
ChEMBL	CHEMBL1683055
IUPHAR	N/A
BindingDB	50337602
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	283.0 nM	PMID21295478	BindingDB,ChEMBL

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