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Ligand

NameCHEMBL2370939
Molecular formulaC186H312N52O55
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-[[(2S)-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-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(5S,8S,11R,14R)-5-[[(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]carbamoyl]-8,11-dimethyl-3,7,10,13,17-pentaoxo-1,2,6,9,12-pentazacycloheptadec-14-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4156.85
Hydrogen bond acceptor62
Hydrogen bond donor57
XlogP-16.7
SynonymsBDBM50026981
Inchi KeyBXTRKRJIYZENAK-DKUWVERCSA-N
Inchi IDInChI=1S/C186H312N52O55/c1-27-31-47-107(206-153(264)108(48-35-39-70-187)207-157(268)112(52-43-74-200-183(195)196)211-171(282)126(80-96(13)14)231-181(292)185(25,87-97(15)16)235-177(288)128(82-106-89-199-91-202-106)227-172(283)127(81-105-45-33-32-34-46-105)226-176(287)133(90-239)230-170(281)125(79-95(11)12)225-175(286)131(85-144(256)257)205-104(24)240)165(276)232-147(100(20)29-3)180(291)220-121(61-69-143(254)255)166(277)233-148(101(21)30-4)179(290)219-120(60-68-142(252)253)164(275)210-109(49-36-40-71-188)154(265)213-114(54-62-134(191)241)160(271)218-118(58-66-140(248)249)162(273)209-110(50-37-41-72-189)155(266)216-117(57-65-139(246)247)161(272)208-111(51-38-42-73-190)156(267)217-119(59-67-141(250)251)163(274)214-115(55-63-135(192)242)159(270)215-116-56-64-137(244)237-238-138(245)84-130(221-151(262)103(23)203-150(261)102(22)204-152(116)263)174(285)228-129(83-136(193)243)173(284)212-113(53-44-75-201-184(197)198)158(269)222-122(76-92(5)6)167(278)223-123(77-93(7)8)168(279)224-124(78-94(9)10)169(280)229-132(86-145(258)259)178(289)236-186(26,88-98(17)18)182(293)234-146(149(194)260)99(19)28-2/h32-34,45-46,89,91-103,107-133,146-148,239H,27-31,35-44,47-88,90,187-190H2,1-26H3,(H2,191,241)(H2,192,242)(H2,193,243)(H2,194,260)(H,199,202)(H,203,261)(H,204,263)(H,205,240)(H,206,264)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,282)(H,212,284)(H,213,265)(H,214,274)(H,215,270)(H,216,266)(H,217,267)(H,218,271)(H,219,290)(H,220,291)(H,221,262)(H,222,269)(H,223,278)(H,224,279)(H,225,286)(H,226,287)(H,227,283)(H,228,285)(H,229,280)(H,230,281)(H,231,292)(H,232,276)(H,233,277)(H,234,293)(H,235,288)(H,236,289)(H,237,244)(H,238,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H4,195,196,200)(H4,197,198,201)/t99-,100-,101-,102+,103-,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-,132-,133-,146-,147-,148-,185-,186-/m0/s1
PubChem CID73356174
ChEMBLCHEMBL2370939
IUPHARN/A
BindingDB50026981
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
35445Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
35444Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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