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Ligand

NameCHEMBL2370930
Molecular formulaC178H302N56O46
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,5R,8R,17S)-2-(3-amino-3-oxopropyl)-17-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(2-methylpropyl)-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3962.72
Hydrogen bond acceptor55
Hydrogen bond donor55
XlogP-15.5
SynonymsBDBM50026949
Inchi KeyWBNJZEUGPLZJAS-OAJDJQDRSA-N
Inchi IDInChI=1S/C178H302N56O46/c1-22-26-44-105(208-161(266)119(58-66-137(242)243)222-168(273)126(80-94(13)14)230-174(279)140(95(15)16)232-163(268)120(59-67-138(244)245)220-156(261)113(52-41-75-200-178(193)194)214-167(272)124(78-92(9)10)227-169(274)125(79-93(11)12)228-170(275)128(83-103-86-196-89-202-103)224-147(252)104(182)81-101-42-29-28-30-43-101)148(253)203-98(19)144(249)206-111(50-39-73-198-176(189)190)149(254)204-99(20)145(250)207-118-57-65-136(241)197-72-38-34-49-110(213-166(271)123(77-91(7)8)226-162(267)117(219-160(118)265)56-64-134(186)239)154(259)217-115(54-62-132(184)237)158(263)211-107(46-31-35-69-179)152(257)209-108(47-32-36-70-180)153(258)218-116(55-63-133(185)238)159(264)216-114(53-61-131(183)236)150(255)205-100(21)146(251)223-127(82-102-85-195-88-201-102)171(276)231-130(87-235)173(278)229-129(84-135(187)240)172(277)215-112(51-40-74-199-177(191)192)155(260)210-109(48-33-37-71-181)157(262)225-122(76-90(5)6)165(270)212-106(45-27-23-2)151(256)221-121(60-68-139(246)247)164(269)234-142(97(18)25-4)175(280)233-141(143(188)248)96(17)24-3/h28-30,42-43,85-86,88-100,104-130,140-142,235H,22-27,31-41,44-84,87,179-182H2,1-21H3,(H2,183,236)(H2,184,237)(H2,185,238)(H2,186,239)(H2,187,240)(H2,188,248)(H,195,201)(H,196,202)(H,197,241)(H,203,253)(H,204,254)(H,205,255)(H,206,249)(H,207,250)(H,208,266)(H,209,257)(H,210,260)(H,211,263)(H,212,270)(H,213,271)(H,214,272)(H,215,277)(H,216,264)(H,217,259)(H,218,258)(H,219,265)(H,220,261)(H,221,256)(H,222,273)(H,223,251)(H,224,252)(H,225,262)(H,226,267)(H,227,274)(H,228,275)(H,229,278)(H,230,279)(H,231,276)(H,232,268)(H,233,280)(H,234,269)(H,242,243)(H,244,245)(H,246,247)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/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-,130-,140-,141-,142-/m0/s1
PubChem CID73353096
ChEMBLCHEMBL2370930
IUPHARN/A
BindingDB50026949
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
369374Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
369375Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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