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Ligand

Name32D-W-NPY
Molecular formulaC196H288N56O56S
IUPAC name(4S)-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-[[(2R)-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]-3-(1H-indol-2-yl)-1-oxopropan-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-4-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-methylsulfanyl-1-oxobutan-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]-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-oxopentanoic acid
Molecular weight4356.86
Hydrogen bond acceptor64
Hydrogen bond donor59
XlogP-15.3
SynonymsN/A
Inchi KeyBDAUGYHEURATIH-PYSNFIBOSA-N
Inchi IDInChI=1S/C196H288N56O56S/c1-14-98(7)156(187(303)242-134(84-110-83-109-28-16-17-29-118(109)222-110)174(290)228-120(32-21-68-213-194(205)206)163(279)229-124(59-62-147(199)260)168(284)226-121(33-22-69-214-195(207)208)164(280)232-128(158(202)274)79-105-41-51-113(256)52-42-105)247-179(295)130(77-97(5)6)234-176(292)136(86-148(200)261)243-188(304)157(99(8)15-2)248-180(296)133(82-108-47-57-116(259)58-48-108)237-175(291)135(85-111-91-211-95-217-111)238-166(282)122(34-23-70-215-196(209)210)227-171(287)129(76-96(3)4)233-161(277)101(10)219-181(297)141(93-253)245-173(289)132(81-107-45-55-115(258)56-46-107)236-172(288)131(80-106-43-53-114(257)54-44-106)235-165(281)119(31-20-67-212-193(203)204)224-159(275)100(9)218-162(278)126(65-75-309-13)230-177(293)138(89-154(270)271)240-169(285)125(61-64-152(266)267)225-160(276)102(11)220-184(300)144-36-25-71-249(144)189(305)103(12)221-170(286)137(88-153(268)269)239-167(283)123(60-63-151(264)265)223-150(263)92-216-183(299)143-35-24-73-251(143)192(308)140(87-149(201)262)244-178(294)139(90-155(272)273)241-185(301)146-38-27-74-252(146)191(307)127(30-18-19-66-197)231-182(298)142(94-254)246-186(302)145-37-26-72-250(145)190(306)117(198)78-104-39-49-112(255)50-40-104/h16-17,28-29,39-58,83,91,95-103,117,119-146,156-157,222,253-259H,14-15,18-27,30-38,59-82,84-90,92-94,197-198H2,1-13H3,(H2,199,260)(H2,200,261)(H2,201,262)(H2,202,274)(H,211,217)(H,216,299)(H,218,278)(H,219,297)(H,220,300)(H,221,286)(H,223,263)(H,224,275)(H,225,276)(H,226,284)(H,227,287)(H,228,290)(H,229,279)(H,230,293)(H,231,298)(H,232,280)(H,233,277)(H,234,292)(H,235,281)(H,236,288)(H,237,291)(H,238,282)(H,239,283)(H,240,285)(H,241,301)(H,242,303)(H,243,304)(H,244,294)(H,245,289)(H,246,302)(H,247,295)(H,248,296)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H4,203,204,212)(H4,205,206,213)(H4,207,208,214)(H4,209,210,215)/t98-,99-,100-,101-,102-,103-,117-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,156-,157-/m0/s1
PubChem CID57339552
ChEMBLN/A
IUPHARN/A
BindingDB82275
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
20745Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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