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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.
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	CHEMBL1688888
Molecular formula	C17H13F4N5O2
IUPAC name	N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
Molecular weight	395.318
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.2
Synonyms	SCHEMBL18841095 1-(1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea TLK-19705 BDBM50339635
Inchi Key	WOMTXGGBILJJNX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H13F4N5O2/c1-8-11-5-9(7-22-14(11)26(2)25-8)15(27)24-16(28)23-10-3-4-13(18)12(6-10)17(19,20)21/h3-7H,1-2H3,(H2,23,24,27,28)
PubChem CID	10272003
ChEMBL	CHEMBL1688888
IUPHAR	N/A
BindingDB	50339635
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,ChEMBL
IC50	2900.0 nM	PMID21341682	BindingDB,ChEMBL

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