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Ligand

NameCHEMBL3775678
Molecular formulaC173H286N52O49
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-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-(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-methyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3878.51
Hydrogen bond acceptor55
Hydrogen bond donor56
XlogP-8.6
SynonymsBDBM50153484
Inchi KeyUHBZHAJMSZGBHJ-ZFDJBGCZSA-N
Inchi IDInChI=1S/C173H286N52O49/c1-27-30-44-100(201-151(257)110(55-62-129(234)235)209-155(261)117(73-87(10)11)219-165(271)133(89(14)15)221-152(258)111(56-63-130(236)237)208-146(252)106(50-41-69-190-171(183)184)205-154(260)115(71-85(6)7)214-156(262)116(72-86(8)9)215-159(265)121(77-99-81-186-83-192-99)217-157(263)119(75-97-42-33-32-34-43-97)220-166(272)135(95(21)226)222-162(268)118(74-88(12)13)216-161(267)123(79-132(240)241)197-96(22)227)141(247)193-91(17)137(243)198-104(48-39-67-188-169(179)180)142(248)194-92(18)138(244)200-109(54-61-128(232)233)150(256)210-112(52-59-125(176)229)163(269)224-172(23,24)167(273)196-94(20)140(246)199-107(51-58-124(175)228)149(255)207-108-53-60-127(231)187-66-38-36-47-103(204-158(264)120(76-98-80-185-82-191-98)212-139(245)93(19)195-143(108)249)148(254)218-122(78-126(177)230)160(266)206-105(49-40-68-189-170(181)182)145(251)202-102(46-35-37-65-174)147(253)213-114(70-84(4)5)153(259)203-101(45-31-28-2)144(250)211-113(57-64-131(238)239)164(270)225-173(25,26)168(274)223-134(136(178)242)90(16)29-3/h32-34,42-43,80-95,100-123,133-135,226H,27-31,35-41,44-79,174H2,1-26H3,(H2,175,228)(H2,176,229)(H2,177,230)(H2,178,242)(H,185,191)(H,186,192)(H,187,231)(H,193,247)(H,194,248)(H,195,249)(H,196,273)(H,197,227)(H,198,243)(H,199,246)(H,200,244)(H,201,257)(H,202,251)(H,203,259)(H,204,264)(H,205,260)(H,206,266)(H,207,255)(H,208,252)(H,209,261)(H,210,256)(H,211,250)(H,212,245)(H,213,253)(H,214,262)(H,215,265)(H,216,267)(H,217,263)(H,218,254)(H,219,271)(H,220,272)(H,221,258)(H,222,268)(H,223,274)(H,224,269)(H,225,270)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)/t90-,91-,92-,93-,94-,95+,100?,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,133-,134-,135-/m0/s1
PubChem CID127031736
ChEMBLCHEMBL3775678
IUPHARN/A
BindingDB50153484
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
530956Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
530955Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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