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Ligand

NameCHEMBL3775437
Molecular formulaC177H290N50O49
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-[[(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-methyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-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]-3,3,6-trimethyl-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-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3902.57
Hydrogen bond acceptor54
Hydrogen bond donor55
XlogP-6.6
SynonymsBDBM50153486
Inchi KeyBPRKFCLOVWTSTQ-UCOJSWSBSA-N
Inchi IDInChI=1S/C177H290N50O49/c1-28-31-50-104(203-154(259)114(61-68-132(236)237)210-158(263)121(79-91(10)11)219-167(272)136(93(14)15)222-155(260)115(62-69-133(238)239)209-149(254)109(56-45-75-193-174(187)188)206-157(262)119(77-89(6)7)214-159(264)120(78-90(8)9)215-161(266)124(82-103-86-189-87-194-103)217-160(265)123(81-101-46-35-33-36-47-101)220-168(273)138(99(21)228)223-164(269)122(80-92(12)13)216-163(268)126(84-135(242)243)199-100(22)229)144(249)195-95(17)140(245)200-107(54-43-73-191-172(183)184)145(250)196-96(18)141(246)202-113(60-67-131(234)235)153(258)211-116(58-65-128(180)231)166(271)227-177(27,85-102-48-37-34-38-49-102)171(276)198-97(19)142(247)201-111(57-64-127(179)230)152(257)208-112-59-66-130(233)190-72-42-40-53-110(221-169(274)175(23,24)225-143(248)98(20)197-146(112)251)151(256)218-125(83-129(181)232)162(267)207-108(55-44-74-192-173(185)186)148(253)204-106(52-39-41-71-178)150(255)213-118(76-88(4)5)156(261)205-105(51-32-29-2)147(252)212-117(63-70-134(240)241)165(270)226-176(25,26)170(275)224-137(139(182)244)94(16)30-3/h33-38,46-49,86-99,104-126,136-138,228H,28-32,39-45,50-85,178H2,1-27H3,(H2,179,230)(H2,180,231)(H2,181,232)(H2,182,244)(H,189,194)(H,190,233)(H,195,249)(H,196,250)(H,197,251)(H,198,276)(H,199,229)(H,200,245)(H,201,247)(H,202,246)(H,203,259)(H,204,253)(H,205,261)(H,206,262)(H,207,267)(H,208,257)(H,209,254)(H,210,263)(H,211,258)(H,212,252)(H,213,255)(H,214,264)(H,215,266)(H,216,268)(H,217,265)(H,218,256)(H,219,272)(H,220,273)(H,221,274)(H,222,260)(H,223,269)(H,224,275)(H,225,248)(H,226,270)(H,227,271)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t94-,95-,96-,97-,98-,99+,104?,105?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,136-,137-,138-,177?/m0/s1
PubChem CID127031441
ChEMBLCHEMBL3775437
IUPHARN/A
BindingDB50153486
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
522447Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
522448Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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