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Ligand

NameCHEMBL3774465
Molecular formulaC173H290N50O49
IUPAC name(4S)-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-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-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-(butanoylamino)-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-oxopentanoic acid
Molecular weight3854.52
Hydrogen bond acceptor54
Hydrogen bond donor55
XlogP-7.4
SynonymsBDBM50153577
Inchi KeySSPUJFNQTYPRJF-BWFHWBTCSA-N
Inchi IDInChI=1S/C173H290N50O49/c1-29-33-48-99(199-150(255)109(59-66-128(232)233)206-154(259)116(77-88(11)12)215-163(268)132(90(15)16)218-151(256)110(60-67-129(234)235)205-145(250)104(54-44-73-189-170(183)184)202-153(258)114(75-86(7)8)210-155(260)115(76-87(9)10)211-157(262)119(80-98-83-185-84-190-98)213-156(261)118(79-97-46-36-35-37-47-97)216-164(269)134(96(22)224)219-160(265)117(78-89(13)14)212-159(264)121(82-131(238)239)195-126(229)45-31-3)140(245)191-92(18)136(241)196-102(52-42-71-187-168(179)180)141(246)192-93(19)137(242)198-108(58-65-127(230)231)149(254)207-111(56-63-123(176)226)161(266)222-171(23,24)165(270)194-94(20)138(243)197-106(55-62-122(175)225)148(253)204-107-57-64-125(228)186-70-41-39-51-105(217-166(271)172(25,26)221-139(244)95(21)193-142(107)247)147(252)214-120(81-124(177)227)158(263)203-103(53-43-72-188-169(181)182)144(249)200-101(50-38-40-69-174)146(251)209-113(74-85(5)6)152(257)201-100(49-34-30-2)143(248)208-112(61-68-130(236)237)162(267)223-173(27,28)167(272)220-133(135(178)240)91(17)32-4/h35-37,46-47,83-96,99-121,132-134,224H,29-34,38-45,48-82,174H2,1-28H3,(H2,175,225)(H2,176,226)(H2,177,227)(H2,178,240)(H,185,190)(H,186,228)(H,191,245)(H,192,246)(H,193,247)(H,194,270)(H,195,229)(H,196,241)(H,197,243)(H,198,242)(H,199,255)(H,200,249)(H,201,257)(H,202,258)(H,203,263)(H,204,253)(H,205,250)(H,206,259)(H,207,254)(H,208,248)(H,209,251)(H,210,260)(H,211,262)(H,212,264)(H,213,261)(H,214,252)(H,215,268)(H,216,269)(H,217,271)(H,218,256)(H,219,265)(H,220,272)(H,221,244)(H,222,266)(H,223,267)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t91-,92-,93-,94-,95-,96+,99?,100?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,132-,133-,134-/m0/s1
PubChem CID127033848
ChEMBLCHEMBL3774465
IUPHARN/A
BindingDB50153577
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
530611Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
530610Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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