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Ligand

NameCHEMBL2372247
Molecular formulaC162H270N50O43
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S,4S)-1-amino-4-methyl-1,2-dioxohexan-3-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]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]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,5S,8S,11S,20R)-20-[[(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]-2-butyl-8-[3-(diaminomethylideneamino)propyl]-5-methyl-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-oxopentanoic acid
Molecular weight3606.25
Hydrogen bond acceptor50
Hydrogen bond donor49
XlogP-10.9
SynonymsN/A
Inchi KeyDNBMIZBASOYQHC-GQSHUEBRSA-N
Inchi IDInChI=1S/C162H270N50O43/c1-22-26-40-95-135(231)184-88(19)131(227)187-99(44-35-63-179-160(170)171)139(235)191-98(43-32-34-62-178-122(218)57-50-105(144(240)189-95)200-152(248)113(70-84(13)14)208-158(254)126(85(15)16)210-147(243)107(52-59-124(221)222)198-141(237)101(46-37-65-181-162(174)175)193-151(247)111(68-82(9)10)205-153(249)112(69-83(11)12)206-154(250)115(73-93-76-177-79-183-93)202-134(230)94(164)71-91-38-29-28-30-39-91)138(234)197-106(51-58-123(219)220)145(241)196-104(49-56-120(167)216)146(242)203-109(66-80(5)6)149(245)186-89(20)132(228)188-103(48-55-119(166)215)143(239)195-102(47-54-118(165)214)136(232)185-90(21)133(229)201-114(72-92-75-176-78-182-92)155(251)209-117(77-213)157(253)207-116(74-121(168)217)156(252)194-100(45-36-64-180-161(172)173)140(236)190-97(42-31-33-61-163)142(238)204-110(67-81(7)8)150(246)192-96(41-27-23-2)137(233)199-108(53-60-125(223)224)148(244)212-128(87(18)25-4)159(255)211-127(86(17)24-3)129(225)130(169)226/h28-30,38-39,75-76,78-90,94-117,126-128,213H,22-27,31-37,40-74,77,163-164H2,1-21H3,(H2,165,214)(H2,166,215)(H2,167,216)(H2,168,217)(H2,169,226)(H,176,182)(H,177,183)(H,178,218)(H,184,231)(H,185,232)(H,186,245)(H,187,227)(H,188,228)(H,189,240)(H,190,236)(H,191,235)(H,192,246)(H,193,247)(H,194,252)(H,195,239)(H,196,241)(H,197,234)(H,198,237)(H,199,233)(H,200,248)(H,201,229)(H,202,230)(H,203,242)(H,204,238)(H,205,249)(H,206,250)(H,207,253)(H,208,254)(H,209,251)(H,210,243)(H,211,255)(H,212,244)(H,219,220)(H,221,222)(H,223,224)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t86-,87-,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-,126-,127-,128-/m0/s1
PubChem CID73353238
ChEMBLCHEMBL2372247
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
64195Corticotropin-releasing factor receptor 1P35353Crhr1Rattus norvegicus (Rat)415

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