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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-X-C chemokine receptor type 4
Species	Homo sapiens (Human)
Gene	CXCR4
Synonym	LESTR LESTR {ECO:0000303\|PubMed:8276799} Stromal cell-derived factor 1 receptor LCR1 LAP-3 Leukocyte-derived seven transmembrane domain receptor Lipopolysaccharide-associated protein 3 LPS-associated protein 3 NPY3R NPYRL NPYY3R SDF-1 receptor HUMSTSR HSY3RR CD184 chemokine (C-X-C motif) receptor 4 Cmkar4 CXC-R4 CXCR-4 CXCR4 FB22 fusin HM89 [ Show all ]
Disease	N/A
Length	352
Amino acid sequence	MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
UniProt	P61073
Protein Data Bank	3oe9, 3oe8, 3oe6, 3odu
GPCR-HGmod model	P61073
3D structure model	This structure is from PDB ID 3oe9.
BioLiP	BL0187218, BL0187262,BL0187263, BL0187259,BL0187260,BL0187261, BL0187197,BL0187198
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2107
IUPHAR	71
DrugBank	BE0000919

Ligand

Name	CHEMBL2179459
Molecular formula	C246H242F156N42O16P26
IUPAC name	1-[3-[4-[1-[[3-[[4-[1-[[3-[4-[1-[3,5-bis[[4-[1-[[3,5-bis[[4-[1-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-5-[[4-[1-[[3,5-bis[[4-[1-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[[4-[1-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]-5-methylpyrimidine-2,4-dione;hexacosahexafluorophosphate
Molecular weight	7811.99
Hydrogen bond acceptor	198
Hydrogen bond donor	8
XlogP	None
Synonyms	N/A
Inchi Key	JVQZJNJWLMWOGA-UHFFFAOYSA-V
Inchi ID	InChI=1S/C246H234N42O16.26F6P/c1-179-155-281(239(297)247-231(179)289)77-9-69-255-85-17-203(18-86-255)211-33-101-263(102-34-211)163-187-137-188(164-264-103-35-212(36-104-264)204-19-87-256(88-20-204)70-10-78-282-156-180(2)232(290)248-240(282)298)142-195(141-187)171-271-117-49-219(50-118-271)223-57-125-275(126-58-223)175-199-149-200(176-276-127-59-224(60-128-276)220-51-119-272(120-52-220)172-196-143-189(165-265-105-37-213(38-106-265)205-21-89-257(90-22-205)71-11-79-283-157-181(3)233(291)249-241(283)299)138-190(144-196)166-266-107-39-214(40-108-266)206-23-91-258(92-24-206)72-12-80-284-158-182(4)234(292)250-242(284)300)152-229(151-199)279-133-65-227(66-134-279)228-67-135-280(136-68-228)230-153-201(177-277-129-61-225(62-130-277)221-53-121-273(122-54-221)173-197-145-191(167-267-109-41-215(42-110-267)207-25-93-259(94-26-207)73-13-81-285-159-183(5)235(293)251-243(285)301)139-192(146-197)168-268-111-43-216(44-112-268)208-27-95-260(96-28-208)74-14-82-286-160-184(6)236(294)252-244(286)302)150-202(154-230)178-278-131-63-226(64-132-278)222-55-123-274(124-56-222)174-198-147-193(169-269-113-45-217(46-114-269)209-29-97-261(98-30-209)75-15-83-287-161-185(7)237(295)253-245(287)303)140-194(148-198)170-270-115-47-218(48-116-270)210-31-99-262(100-32-210)76-16-84-288-162-186(8)238(296)254-246(288)304;261-7(2,3,4,5)6/h17-68,85-162H,9-16,69-84,163-178H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+18;26-1/p+8
PubChem CID	71450125
ChEMBL	CHEMBL2179459
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.62 ug.mL-1	PMID23157587	ChEMBL
IC50	1.64 ug.mL-1	PMID23157587	ChEMBL
IC50	1.84 ug.mL-1	PMID23157587	ChEMBL
IC50	2.13 ug.mL-1	PMID23157587	ChEMBL
IC50	2.55 ug.mL-1	PMID23157587	ChEMBL

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