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Ligand

NameCHEMBL2370917
Molecular formulaC183H307N51O53
IUPAC name(4S)-4-[[(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-[[(2S)-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]-5-[[(3R,6S,9S,18R)-18-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-5-oxopentanoic acid
Molecular weight4069.77
Hydrogen bond acceptor59
Hydrogen bond donor55
XlogP-14.4
SynonymsBDBM50026946
Inchi KeyIQJNGBXKROFQRM-FUSSUSNNSA-N
Inchi IDInChI=1S/C183H307N51O53/c1-26-30-46-105(204-150(258)107(47-34-38-69-184)206-153(261)110(51-42-73-199-180(193)194)209-168(276)124(79-95(13)14)229-178(286)182(24,86-96(15)16)233-174(282)126(81-104-88-197-90-201-104)225-169(277)125(80-103-44-32-31-33-45-103)224-173(281)131(89-235)228-167(275)123(78-94(11)12)223-172(280)129(84-142(251)252)203-102(23)236)162(270)230-145(99(20)28-3)177(285)218-119(60-68-141(249)250)163(271)231-146(100(21)29-4)176(284)217-118(59-67-140(247)248)161(269)208-108(48-35-39-70-185)151(259)211-113(54-62-133(188)238)157(265)216-116(57-65-138(243)244)159(267)207-109(49-36-40-71-186)152(260)215-117(58-66-139(245)246)160(268)214-115-56-64-137(242)198-72-41-37-50-106(205-155(263)112(53-61-132(187)237)212-156(264)114(213-158(115)266)55-63-134(189)239)149(257)202-101(22)148(256)219-127(82-135(190)240)171(279)226-128(83-136(191)241)170(278)210-111(52-43-74-200-181(195)196)154(262)220-120(75-91(5)6)164(272)221-121(76-92(7)8)165(273)222-122(77-93(9)10)166(274)227-130(85-143(253)254)175(283)234-183(25,87-97(17)18)179(287)232-144(147(192)255)98(19)27-2/h31-33,44-45,88,90-101,105-131,144-146,235H,26-30,34-43,46-87,89,184-186H2,1-25H3,(H2,187,237)(H2,188,238)(H2,189,239)(H2,190,240)(H2,191,241)(H2,192,255)(H,197,201)(H,198,242)(H,202,257)(H,203,236)(H,204,258)(H,205,263)(H,206,261)(H,207,267)(H,208,269)(H,209,276)(H,210,278)(H,211,259)(H,212,264)(H,213,266)(H,214,268)(H,215,260)(H,216,265)(H,217,284)(H,218,285)(H,219,256)(H,220,262)(H,221,272)(H,222,273)(H,223,280)(H,224,281)(H,225,277)(H,226,279)(H,227,274)(H,228,275)(H,229,286)(H,230,270)(H,231,271)(H,232,287)(H,233,282)(H,234,283)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,193,194,199)(H4,195,196,200)/t98-,99-,100-,101-,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-,144-,145-,146-,182-,183-/m0/s1
PubChem CID73350131
ChEMBLCHEMBL2370917
IUPHARN/A
BindingDB50026946
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
139345Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
139344Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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