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Ligand

NameCID 77114776
Molecular formulaC190H286N54O58
IUPAC name(4S)-4-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-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]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4254.7
Hydrogen bond acceptor65
Hydrogen bond donor59
XlogP-16.4
SynonymsN/A
Inchi KeyBPGXUIVWLQTVLZ-OFGSCBOVSA-N
Inchi IDInChI=1S/C190H286N54O58/c1-16-94(9)149(179(294)233-128(81-141(194)254)168(283)225-123(74-93(7)8)171(286)239-150(95(10)17-2)180(295)240-151(100(15)247)181(296)221-116(32-23-67-208-190(202)203)155(270)220-118(57-60-140(193)253)160(275)218-115(31-22-66-207-189(200)201)158(273)235-133(186(301)302)79-105-45-55-111(252)56-46-105)238-172(287)126(78-104-43-53-110(251)54-44-104)228-167(282)127(80-106-86-204-90-210-106)229-157(272)114(30-21-65-206-188(198)199)219-164(279)122(73-92(5)6)223-154(269)97(12)212-173(288)134(88-245)236-166(281)125(77-103-41-51-109(250)52-42-103)227-165(280)124(76-102-39-49-108(249)50-40-102)226-156(271)113(29-20-64-205-187(196)197)216-152(267)96(11)211-162(277)121(72-91(3)4)224-169(284)130(84-147(263)264)231-161(276)119(59-62-145(259)260)217-153(268)98(13)213-176(291)137-34-25-68-241(137)182(297)99(14)214-163(278)129(83-146(261)262)230-159(274)117(58-61-144(257)258)215-143(256)87-209-175(290)136-33-24-70-243(136)185(300)132(82-142(195)255)234-170(285)131(85-148(265)266)232-177(292)139-36-27-71-244(139)184(299)120(28-18-19-63-191)222-174(289)135(89-246)237-178(293)138-35-26-69-242(138)183(298)112(192)75-101-37-47-107(248)48-38-101/h37-56,86,90-100,112-139,149-151,245-252H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,255)(H,204,210)(H,209,290)(H,211,277)(H,212,288)(H,213,291)(H,214,278)(H,215,256)(H,216,267)(H,217,268)(H,218,275)(H,219,279)(H,220,270)(H,221,296)(H,222,289)(H,223,269)(H,224,284)(H,225,283)(H,226,271)(H,227,280)(H,228,282)(H,229,272)(H,230,274)(H,231,276)(H,232,292)(H,233,294)(H,234,285)(H,235,273)(H,236,281)(H,237,293)(H,238,287)(H,239,286)(H,240,295)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,301,302)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t94-,95-,96-,97-,98-,99-,100+,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-,137-,138-,139-,149-,150-,151-/m0/s1
PubChem CID77114776
ChEMBLCHEMBL441396
IUPHARN/A
BindingDB50034128
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
29551Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
29550Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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