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Ligand

NameCHEMBL2370933
Molecular formulaC182H305N49O54
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,18R)-18-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-6-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4043.73
Hydrogen bond acceptor61
Hydrogen bond donor55
XlogP-15.5
SynonymsBDBM50026976
Inchi KeyZXQWGXPBQWFYKG-LYAZHJQSSA-N
Inchi IDInChI=1S/C182H305N49O54/c1-25-29-47-106(203-150(257)107(48-33-38-71-183)204-154(261)112(53-43-76-196-179(190)191)209-168(275)125(81-95(11)12)226-177(284)181(23,87-96(13)14)230-173(280)127(83-105-89-194-91-198-105)222-169(276)126(82-104-45-31-30-32-46-104)221-172(279)131(90-232)225-167(274)124(80-94(9)10)220-171(278)129(85-141(249)250)201-103(22)233)163(270)227-144(99(18)27-3)176(283)217-121(62-70-140(247)248)164(271)228-145(100(19)28-4)175(282)216-120(61-69-139(245)246)161(268)208-108(49-34-39-72-184)151(258)211-114(55-63-132(187)234)157(264)215-118(59-67-137(241)242)159(266)207-109(50-35-40-73-185)152(259)213-117(58-66-136(239)240)158(265)206-110(51-36-41-74-186)153(260)214-119(60-68-138(243)244)160(267)212-116(57-65-135(237)238)149(256)200-101(20)147(254)199-102(21)148(255)202-115-56-64-134(236)195-75-42-37-52-111(205-155(262)113(54-44-77-197-180(192)193)210-170(277)128(84-133(188)235)223-162(115)269)156(263)218-122(78-92(5)6)165(272)219-123(79-93(7)8)166(273)224-130(86-142(251)252)174(281)231-182(24,88-97(15)16)178(285)229-143(146(189)253)98(17)26-2/h30-32,45-46,89,91-102,106-131,143-145,232H,25-29,33-44,47-88,90,183-186H2,1-24H3,(H2,187,234)(H2,188,235)(H2,189,253)(H,194,198)(H,195,236)(H,199,254)(H,200,256)(H,201,233)(H,202,255)(H,203,257)(H,204,261)(H,205,262)(H,206,265)(H,207,266)(H,208,268)(H,209,275)(H,210,277)(H,211,258)(H,212,267)(H,213,259)(H,214,260)(H,215,264)(H,216,282)(H,217,283)(H,218,263)(H,219,272)(H,220,278)(H,221,279)(H,222,276)(H,223,269)(H,224,273)(H,225,274)(H,226,284)(H,227,270)(H,228,271)(H,229,285)(H,230,280)(H,231,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,190,191,196)(H4,192,193,197)/t98-,99-,100-,101-,102-,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-,143-,144-,145-,181+,182-/m0/s1
PubChem CID73351616
ChEMBLCHEMBL2370933
IUPHARN/A
BindingDB50026976
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
440027Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
440028Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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