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Ligand

NameCHEMBL2179459
Molecular formulaC246H242F156N42O16P26
IUPAC name1-[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 weight7811.99
Hydrogen bond acceptor198
Hydrogen bond donor8
XlogPNone
SynonymsN/A
Inchi KeyJVQZJNJWLMWOGA-UHFFFAOYSA-V
Inchi IDInChI=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;26*1-7(2,3,4,5)6/h17-68,85-162H,9-16,69-84,163-178H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+18;26*-1/p+8
PubChem CID71450125
ChEMBLCHEMBL2179459
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
161177C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352
161178C-X-C chemokine receptor type 5P32302CXCR5Homo sapiens (Human)372

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