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Ligand

NameCID 44388608
Molecular formulaC203H347N55O62S
IUPAC name(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Molecular weight4582.39
Hydrogen bond acceptor69
Hydrogen bond donor60
XlogP-18.7
SynonymsN/A
Inchi KeyJJBIBJMEKGJEEN-MFFVVHDZSA-N
Inchi IDInChI=1S/C203H347N55O62S/c1-30-103(19)155(248-178(296)126(65-73-152(275)276)236-193(311)156(104(20)31-2)249-179(297)127(74-84-321-29)234-170(288)116(52-39-43-78-207)223-171(289)117(53-44-79-217-202(213)214)227-180(298)128(85-97(7)8)239-184(302)132(89-101(15)16)244-195(313)159(107(23)34-5)252-197(315)162(112(28)261)255-191(309)139-55-46-82-257(139)199(317)137(90-102(17)18)246-187(305)135(93-153(277)278)245-194(312)157(105(21)32-3)250-189(307)138(96-259)247-196(314)158(106(22)33-4)251-190(308)140-56-47-83-258(140)200(318)141-57-48-81-256(141)148(268)95-219-165(283)119-61-69-147(267)222-119)192(310)235-125(64-72-151(273)274)177(295)226-114(50-37-41-76-205)168(286)231-122(60-68-144(210)264)174(292)233-124(63-71-150(271)272)176(294)225-115(51-38-42-77-206)169(287)232-123(62-70-149(269)270)175(293)224-113(49-36-40-75-204)167(285)230-121(59-67-143(209)263)173(291)229-120(58-66-142(208)262)166(284)221-109(25)163(281)220-110(26)164(282)237-133(91-145(211)265)186(304)242-134(92-146(212)266)185(303)228-118(54-45-80-218-203(215)216)172(290)238-129(86-98(9)10)181(299)240-130(87-99(11)12)182(300)241-131(88-100(13)14)183(301)243-136(94-154(279)280)188(306)254-161(111(27)260)198(316)253-160(201(319)320)108(24)35-6/h97-141,155-162,259-261H,30-96,204-207H2,1-29H3,(H2,208,262)(H2,209,263)(H2,210,264)(H2,211,265)(H2,212,266)(H,219,283)(H,220,281)(H,221,284)(H,222,267)(H,223,289)(H,224,293)(H,225,294)(H,226,295)(H,227,298)(H,228,303)(H,229,291)(H,230,285)(H,231,286)(H,232,287)(H,233,292)(H,234,288)(H,235,310)(H,236,311)(H,237,282)(H,238,290)(H,239,302)(H,240,299)(H,241,300)(H,242,304)(H,243,301)(H,244,313)(H,245,312)(H,246,305)(H,247,314)(H,248,296)(H,249,297)(H,250,307)(H,251,308)(H,252,315)(H,253,316)(H,254,306)(H,255,309)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,319,320)(H4,213,214,217)(H4,215,216,218)/t103-,104-,105-,106-,107-,108-,109-,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-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-,160-,161-,162-/m0/s1
PubChem CID44388608
ChEMBLCHEMBL439887
IUPHARN/A
BindingDB50158987
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
152167Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
152166Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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