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Ligand

NameCHEMBL2369740
Molecular formulaC163H271N49O44
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-2-[[(3S,6R,9R,18S)-18-[[(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]carbamoyl]-3-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]carbamoyl]-5-oxopentanoyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-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 weight3621.26
Hydrogen bond acceptor51
Hydrogen bond donor49
XlogP-8.8
SynonymsBDBM50026955
Inchi KeyPVPUOBQYIKAVSB-ZBMCYFJISA-N
Inchi IDInChI=1S/C163H271N49O44/c1-22-26-40-97(191-145(241)108(52-60-124(220)221)200-154(250)115(72-85(13)14)207-159(255)127(86(15)16)209-148(244)109(53-61-125(222)223)198-142(238)103(46-37-67-181-163(174)175)195-153(249)113(70-83(9)10)204-155(251)114(71-84(11)12)205-156(252)116(74-93-76-176-79-182-93)201-136(232)96(165)73-92-38-29-28-30-39-92)137(233)184-89(19)131(227)187-101(44-35-65-179-161(170)171)138(234)185-90(20)132(228)189-107(51-59-123(218)219)144(240)197-104(48-56-120(167)215)146(242)202-111(68-81(5)6)151(247)186-91(21)133(229)188-105(49-57-121(168)216)150(246)212-135(231)95(47-55-119(166)214)134(230)190-106-50-58-122(217)178-64-34-32-43-100(196-158(254)118(78-213)208-157(253)117(206-147(106)243)75-94-77-177-80-183-94)140(236)193-102(45-36-66-180-162(172)173)141(237)192-99(42-31-33-63-164)143(239)203-112(69-82(7)8)152(248)194-98(41-27-23-2)139(235)199-110(54-62-126(224)225)149(245)211-129(88(18)25-4)160(256)210-128(130(169)226)87(17)24-3/h28-30,38-39,76-77,79-91,95-118,127-129,213H,22-27,31-37,40-75,78,164-165H2,1-21H3,(H2,166,214)(H2,167,215)(H2,168,216)(H2,169,226)(H,176,182)(H,177,183)(H,178,217)(H,184,233)(H,185,234)(H,186,247)(H,187,227)(H,188,229)(H,189,228)(H,190,230)(H,191,241)(H,192,237)(H,193,236)(H,194,248)(H,195,249)(H,196,254)(H,197,240)(H,198,238)(H,199,235)(H,200,250)(H,201,232)(H,202,242)(H,203,239)(H,204,251)(H,205,252)(H,206,243)(H,207,255)(H,208,253)(H,209,244)(H,210,256)(H,211,245)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H,212,231,246)/t87-,88-,89-,90-,91-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,127-,128-,129-/m0/s1
PubChem CID73350007
ChEMBLCHEMBL2369740
IUPHARN/A
BindingDB50026955
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
270029Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
270028Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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