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Ligand

NameCHEMBL3774594
Molecular formulaC186H298N52O49
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4046.75
Hydrogen bond acceptor55
Hydrogen bond donor56
XlogP-4.6
SynonymsBDBM50153495
Inchi KeyFHOSQSIFQMKBAO-POKSWYTKSA-N
Inchi IDInChI=1S/C186H298N52O49/c1-28-30-50-113(214-163(269)122(60-67-142(247)248)221-166(272)129(78-95(9)10)232-178(284)146(99(17)18)234-164(270)123(61-68-143(249)250)220-158(264)118(55-43-74-203-184(196)197)217-165(271)126(75-92(3)4)226-167(273)128(77-94(7)8)227-172(278)134(83-111-89-199-91-205-111)230-169(275)131(80-107-44-32-31-33-45-107)233-179(285)148(105(24)239)235-175(281)130(79-96(11)12)228-174(280)136(85-145(253)254)210-106(25)240)154(260)206-101(20)150(256)211-116(53-41-72-201-182(192)193)155(261)207-102(21)151(257)213-121(59-66-141(245)246)162(268)222-124(57-64-138(189)242)176(282)237-185(26,86-97(13)14)180(286)209-104(23)153(259)212-119(56-63-137(188)241)161(267)219-120-58-65-140(244)200-71-39-37-52-115(216-171(277)133(82-110-88-198-90-204-110)224-152(258)103(22)208-156(120)262)160(266)231-135(84-139(190)243)173(279)218-117(54-42-73-202-183(194)195)157(263)215-114(51-36-38-70-187)159(265)225-127(76-93(5)6)168(274)229-132(81-109-48-40-47-108-46-34-35-49-112(108)109)170(276)223-125(62-69-144(251)252)177(283)238-186(27,87-98(15)16)181(287)236-147(149(191)255)100(19)29-2/h31-35,40,44-49,88-105,113-136,146-148,239H,28-30,36-39,41-43,50-87,187H2,1-27H3,(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,255)(H,198,204)(H,199,205)(H,200,244)(H,206,260)(H,207,261)(H,208,262)(H,209,286)(H,210,240)(H,211,256)(H,212,259)(H,213,257)(H,214,269)(H,215,263)(H,216,277)(H,217,271)(H,218,279)(H,219,267)(H,220,264)(H,221,272)(H,222,268)(H,223,276)(H,224,258)(H,225,265)(H,226,273)(H,227,278)(H,228,280)(H,229,274)(H,230,275)(H,231,266)(H,232,284)(H,233,285)(H,234,270)(H,235,281)(H,236,287)(H,237,282)(H,238,283)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t100-,101-,102-,103-,104-,105+,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-,147-,148-,185?,186?/m0/s1
PubChem CID127031132
ChEMBLCHEMBL3774594
IUPHARN/A
BindingDB50153495
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
523821Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
523822Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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