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Ligand

NameCHEMBL3775621
Molecular formulaC182H296N52O49
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-[[(2S)-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]-1-oxo-3-phenylpropan-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 weight3996.69
Hydrogen bond acceptor55
Hydrogen bond donor56
XlogP-5.8
SynonymsBDBM50153494
Inchi KeyUWBKBQGEWPEKHW-XQZCHLAHSA-N
Inchi IDInChI=1S/C182H296N52O49/c1-28-30-48-109(210-159(265)118(58-65-138(243)244)217-162(268)125(76-93(9)10)228-174(280)142(97(17)18)230-160(266)119(59-66-139(245)246)216-154(260)114(53-43-72-199-180(192)193)213-161(267)122(73-90(3)4)222-163(269)124(75-92(7)8)223-168(274)130(81-108-87-195-89-201-108)226-166(272)128(79-106-46-35-32-36-47-106)229-175(281)144(103(24)235)231-171(277)126(77-94(11)12)224-170(276)132(83-141(249)250)206-104(25)236)150(256)202-99(20)146(252)207-112(51-41-70-197-178(188)189)151(257)203-100(21)147(253)209-117(57-64-137(241)242)158(264)218-120(55-62-134(185)238)172(278)233-181(26,84-95(13)14)176(282)205-102(23)149(255)208-115(54-61-133(184)237)157(263)215-116-56-63-136(240)196-69-40-38-50-111(212-167(273)129(80-107-86-194-88-200-107)220-148(254)101(22)204-152(116)258)156(262)227-131(82-135(186)239)169(275)214-113(52-42-71-198-179(190)191)153(259)211-110(49-37-39-68-183)155(261)221-123(74-91(5)6)164(270)225-127(78-105-44-33-31-34-45-105)165(271)219-121(60-67-140(247)248)173(279)234-182(27,85-96(15)16)177(283)232-143(145(187)251)98(19)29-2/h31-36,44-47,86-103,109-132,142-144,235H,28-30,37-43,48-85,183H2,1-27H3,(H2,184,237)(H2,185,238)(H2,186,239)(H2,187,251)(H,194,200)(H,195,201)(H,196,240)(H,202,256)(H,203,257)(H,204,258)(H,205,282)(H,206,236)(H,207,252)(H,208,255)(H,209,253)(H,210,265)(H,211,259)(H,212,273)(H,213,267)(H,214,275)(H,215,263)(H,216,260)(H,217,268)(H,218,264)(H,219,271)(H,220,254)(H,221,261)(H,222,269)(H,223,274)(H,224,276)(H,225,270)(H,226,272)(H,227,262)(H,228,280)(H,229,281)(H,230,266)(H,231,277)(H,232,283)(H,233,278)(H,234,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,188,189,197)(H4,190,191,198)(H4,192,193,199)/t98-,99-,100-,101-,102-,103+,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130-,131-,132-,142-,143-,144-,181?,182?/m0/s1
PubChem CID127031439
ChEMBLCHEMBL3775621
IUPHARN/A
BindingDB50153494
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
531295Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
531296Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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