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Ligand

NameCHEMBL2370931
Molecular formulaC163H272N50O44
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6R,18S)-18-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(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-oxopentanoic acid
Molecular weight3636.27
Hydrogen bond acceptor51
Hydrogen bond donor50
XlogP-11.3
SynonymsBDBM50026977
Inchi KeyHBBPLUNKEXJZQZ-VQJIVBRISA-N
Inchi IDInChI=1S/C163H272N50O44/c1-21-25-39-95(189-146(243)107(51-59-125(222)223)201-153(250)114(71-85(13)14)209-159(256)128(86(15)16)211-148(245)108(52-60-126(224)225)198-139(236)101(45-36-66-182-163(175)176)193-151(248)112(69-83(9)10)205-154(251)113(70-84(11)12)206-155(252)115(73-92-76-177-79-183-92)202-134(231)94(165)72-91-37-28-27-29-38-91)135(232)185-89(19)132(229)187-99(43-34-64-180-161(171)172)136(233)186-90(20)133(230)188-106(50-58-124(220)221)145(242)197-104(48-56-121(168)217)147(244)204-111(68-82(7)8)152(249)200-105-49-57-123(219)179-63-33-31-42-98(191-142(239)102(46-54-119(166)215)195-143(240)103(196-144(105)241)47-55-120(167)216)141(238)207-116(74-93-77-178-80-184-93)156(253)210-118(78-214)158(255)208-117(75-122(169)218)157(254)194-100(44-35-65-181-162(173)174)138(235)190-97(41-30-32-62-164)140(237)203-110(67-81(5)6)150(247)192-96(40-26-22-2)137(234)199-109(53-61-127(226)227)149(246)213-130(88(18)24-4)160(257)212-129(131(170)228)87(17)23-3/h27-29,37-38,76-77,79-90,94-118,128-130,214H,21-26,30-36,39-75,78,164-165H2,1-20H3,(H2,166,215)(H2,167,216)(H2,168,217)(H2,169,218)(H2,170,228)(H,177,183)(H,178,184)(H,179,219)(H,185,232)(H,186,233)(H,187,229)(H,188,230)(H,189,243)(H,190,235)(H,191,239)(H,192,247)(H,193,248)(H,194,254)(H,195,240)(H,196,241)(H,197,242)(H,198,236)(H,199,234)(H,200,249)(H,201,250)(H,202,231)(H,203,237)(H,204,244)(H,205,251)(H,206,252)(H,207,238)(H,208,255)(H,209,256)(H,210,253)(H,211,245)(H,212,257)(H,213,246)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t87-,88-,89-,90-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-/m0/s1
PubChem CID73348542
ChEMBLCHEMBL2370931
IUPHARN/A
BindingDB50026977
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
110327Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
110328Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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