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Ligand

NameCHEMBL2370920
Molecular formulaC180H299N47O55
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-[[(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]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(3R,6S,9S,18R)-18-[[(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]carbamoyl]-3,6-bis(2-methylpropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4001.65
Hydrogen bond acceptor61
Hydrogen bond donor54
XlogP-15.8
SynonymsBDBM50026988
Inchi KeyXGXIHZDUWWOBMJ-IFXIEYSYSA-N
Inchi IDInChI=1S/C180H299N47O55/c1-25-29-46-104(198-149(254)105(47-33-38-69-181)199-153(258)110(52-43-74-193-178(189)190)204-166(271)122(78-93(11)12)222-176(281)179(23,85-94(13)14)226-172(277)124(80-103-87-191-89-194-103)218-167(272)123(79-102-44-31-30-32-45-102)217-171(276)129(88-228)221-165(270)121(77-92(9)10)216-170(275)127(83-140(246)247)197-101(22)229)161(266)223-143(97(18)27-3)175(280)212-118(60-68-139(244)245)162(267)224-144(98(19)28-4)174(279)211-117(59-67-138(242)243)159(264)202-106(48-34-39-70-182)150(255)205-111(53-61-130(185)230)155(260)209-115(57-65-136(238)239)157(262)201-107(49-35-40-71-183)151(256)207-114(56-64-135(236)237)156(261)200-108(50-36-41-72-184)152(257)208-116(58-66-137(240)241)158(263)206-113(55-63-134(234)235)148(253)196-99(20)146(251)195-100(21)147(252)213-125(81-131(186)231)169(274)219-126(82-132(187)232)168(273)210-112-54-62-133(233)192-73-42-37-51-109(203-163(268)119(75-90(5)6)215-164(269)120(76-91(7)8)214-160(112)265)154(259)220-128(84-141(248)249)173(278)227-180(24,86-95(15)16)177(282)225-142(145(188)250)96(17)26-2/h30-32,44-45,87,89-100,104-129,142-144,228H,25-29,33-43,46-86,88,181-184H2,1-24H3,(H2,185,230)(H2,186,231)(H2,187,232)(H2,188,250)(H,191,194)(H,192,233)(H,195,251)(H,196,253)(H,197,229)(H,198,254)(H,199,258)(H,200,261)(H,201,262)(H,202,264)(H,203,268)(H,204,271)(H,205,255)(H,206,263)(H,207,256)(H,208,257)(H,209,260)(H,210,273)(H,211,279)(H,212,280)(H,213,252)(H,214,265)(H,215,269)(H,216,275)(H,217,276)(H,218,272)(H,219,274)(H,220,259)(H,221,270)(H,222,281)(H,223,266)(H,224,267)(H,225,282)(H,226,277)(H,227,278)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,193)/t96-,97-,98-,99-,100-,104-,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-,142-,143-,144-,179-,180-/m0/s1
PubChem CID73351613
ChEMBLCHEMBL2370920
IUPHARN/A
BindingDB50026988
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
391590Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
391589Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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