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Ligand

NameBDBM85678
Molecular formulaC186H281N56O56+
IUPAC name[(4S)-5-[[(2S)-1-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
Molecular weight4197.63
Hydrogen bond acceptor62
Hydrogen bond donor59
XlogP-17.9
SynonymsNPY [Ala31, Aib32], porcine
Inchi KeyDOIDQOQZIFEXIR-KEHCQVFISA-O
Inchi IDInChI=1S/C186H280N56O56/c1-16-93(8)146(175(292)230-126(79-138(190)251)165(282)222-121(72-91(4)5)160(277)210-97(12)151(268)236-186(14,15)180(297)234-114(31-22-66-205-184(199)200)155(272)218-116(56-59-137(189)250)157(274)216-112(29-20-64-203-182(195)196)152(269)220-119(147(192)264)75-100-38-48-106(246)49-39-100)235-185(298)242(86-103-44-54-109(249)55-45-103)237-170(287)125(78-104-84-201-89-207-104)226-154(271)113(30-21-65-204-183(197)198)217-162(279)122(73-92(6)7)221-150(267)95(10)209-168(285)131(87-243)232-164(281)124(77-102-42-52-108(248)53-43-102)225-163(280)123(76-101-40-50-107(247)51-41-101)224-153(270)111(28-19-63-202-181(193)194)214-148(265)94(9)208-159(276)120(71-90(2)3)223-166(283)128(82-144(260)261)228-158(275)117(58-61-142(256)257)215-149(266)96(11)211-172(289)134-33-24-67-238(134)176(293)98(13)212-161(278)127(81-143(258)259)227-156(273)115(57-60-141(254)255)213-140(253)85-206-171(288)133-32-23-69-240(133)179(296)130(80-139(191)252)231-167(284)129(83-145(262)263)229-173(290)136-35-26-70-241(136)178(295)118(27-17-18-62-187)219-169(286)132(88-244)233-174(291)135-34-25-68-239(135)177(294)110(188)74-99-36-46-105(245)47-37-99/h36-55,84,89-98,110-136,146,243-249H,16-35,56-83,85-88,187-188H2,1-15H3,(H2,189,250)(H2,190,251)(H2,191,252)(H2,192,264)(H,201,207)(H,206,288)(H,208,276)(H,209,285)(H,210,277)(H,211,289)(H,212,278)(H,213,253)(H,214,265)(H,215,266)(H,216,274)(H,217,279)(H,218,272)(H,219,286)(H,220,269)(H,221,267)(H,222,282)(H,223,283)(H,224,270)(H,225,280)(H,226,271)(H,227,273)(H,228,275)(H,229,290)(H,230,292)(H,231,284)(H,232,281)(H,233,291)(H,234,297)(H,235,298)(H,236,268)(H,237,287)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,193,194,202)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)/p+1/t93?,94-,95-,96-,97-,98-,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,146-/m0/s1
PubChem CID91898981
ChEMBLN/A
IUPHARN/A
BindingDB85678
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.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
64998Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
64999Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
65000Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
555727Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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