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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL1688889
Molecular formula	C24H33N7O3
IUPAC name	6-[2-(dimethylamino)ethyl-methylamino]-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide
Molecular weight	467.574
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	3.5
Synonyms	ZINC595524 CHEMBL1739922 BDBM50339636 SCHEMBL18841098 1-(6-((2-(Dimethylamino)ethyl)(methyl)amino)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-3-(3-isopropoxyphenyl)urea Hydrochloride
Inchi Key	MFORNGKVWCJAME-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H33N7O3/c1-15(2)34-18-10-8-9-17(13-18)25-24(33)27-23(32)20-14-19-16(3)28-31(7)22(19)26-21(20)30(6)12-11-29(4)5/h8-10,13-15H,11-12H2,1-7H3,(H2,25,27,32,33)
PubChem CID	9956238
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50339636
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	<10000.0 nM	PMID21341682	BindingDB
IC50	400.0 nM	PMID21341682	BindingDB

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