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GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	TAK-220
Molecular formula	C31H41ClN4O3
IUPAC name	1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
Molecular weight	553.144
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.2
Synonyms	AKOS027337128 HY-19974 TBR-220 333994-00-6 674782-27-5 CHEMBL207004 SCHEMBL3034679 ZINC6718478 1-acetyl-N-(3-(4-(4-carbamoylbenzyl)piperidin-1-yl)propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide AC1NQNHO DTXSID00187027 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide 4-Piperidinecarboxamide, 1-acetyl-N-[3-[4-[[4-(aminocarbonyl)phenyl]methyl]-1-piperidinyl]propyl]-N-(3-chloro-4-methylphenyl)- BDBM50185979 L000798 TBR220 CS-5579 TAK 220 1-acetyl-N-(3-{4-((4-carbamoylphenyl)methyl)piperidin-1-yl}propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide AIDS228341 GTPL800 TAK220 1-acetyl-N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide SB16979 UNII-928QIN0R16 928QIN0R16 D0O9UC TAK 220;TAK220 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]-1-piperidyl]propyl]-N-(3-chloro-4-methyl-phenyl)piperidine-4-carboxamide [ Show all ]
Inchi Key	ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
PubChem CID	5275766
ChEMBL	CHEMBL207004
IUPHAR	800
BindingDB	50185979
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.42 nM	PMID16640339	BindingDB,ChEMBL
IC50	3.16228 nM	PMID16640339	IUPHAR
IC50	3.5 nM	PMID16640339	BindingDB,ChEMBL

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