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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	78831-36-4
Molecular formula	C14H12N2O2
IUPAC name	[9-(hydroxymethyl)-1,10-phenanthrolin-2-yl]methanol
Molecular weight	240.262
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	0.8
Synonyms	1,10-Phenanthroline-2,9-dimethanol AC1Q7C1L DTXSID90229329 ZINC391500 2,9-Bis(hydroxymethyl)-1,10-phenanthroline AX8257782 NSC 353096 (1,10-Phenanthroline-2,9-diyl)dimethanol CHEMBL2205802 SCHEMBL5301328 1,10-Phenanthroline-2,9-diyldimethanol AJ-21089 IEPOQNOTFLXUPQ-UHFFFAOYSA-N [9-(hydroxymethyl)-1,10-phenanthrolin-2-yl]methanol 2.9-Bis(hydroxymethyl)-1,10-phenanthroline BDBM50401342 NSC-353096 (9-Hydroxymethyl-[1,10]phenanthrolin-2-yl)-methanol AC1L7KLZ CTK5E6149 UNII-1BR6ZZ33GT 1BR6ZZ33GT AKOS022171726 KB-205014 NSC353096 [ Show all ]
Inchi Key	IEPOQNOTFLXUPQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12N2O2/c17-7-11-5-3-9-1-2-10-4-6-12(8-18)16-14(10)13(9)15-11/h1-6,17-18H,7-8H2
PubChem CID	336912
ChEMBL	CHEMBL2205802
IUPHAR	N/A
BindingDB	50401342
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<1000000.0 nM	PMID22957890	BindingDB,ChEMBL
EC50	>1000000.0 nM	PMID22957890	ChEMBL
IC50	587000.0 nM	PMID22957890	BindingDB,ChEMBL
IC50	630957.0 nM	PMID22957890	BindingDB,ChEMBL
Inhibition	692.0 %	PMID22957890	ChEMBL

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