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Ligand

NameCHEMBL409474
Molecular formulaC151H246N44O42S
IUPAC name(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6R,9R,18S)-18-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-[3-(diaminomethylideneamino)propyl]-6-methyl-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]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Molecular weight3381.96
Hydrogen bond acceptor48
Hydrogen bond donor48
XlogP-12.2
SynonymsN/A
Inchi KeyLLLMXXDYYYZULB-CWGXZMBESA-N
Inchi IDInChI=1S/C151H246N44O42S/c1-20-78(13)118(193-124(213)82(17)171-135(224)106(68-115(206)207)181-123(212)80(15)169-125(214)89(153)64-85-39-43-87(199)44-40-85)147(236)188-104(65-84-32-23-22-24-33-84)141(230)195-120(83(18)198)148(237)189-105(67-112(156)203)140(229)191-109(72-197)144(233)185-103(66-86-41-45-88(200)46-42-86)139(228)177-94(38-31-58-167-151(162)163)129(218)176-92(34-25-27-54-152)134(223)192-117(77(11)12)145(234)187-99(60-73(3)4)126(215)168-70-114(205)172-95(47-50-110(154)201)131(220)183-100(61-74(5)6)136(225)179-97-49-52-113(204)164-55-28-26-35-91(175-128(217)93(37-30-57-166-150(160)161)174-122(211)81(16)170-127(97)216)130(219)182-102(63-76(9)10)138(227)184-101(62-75(7)8)137(226)178-96(48-51-111(155)202)132(221)186-107(69-116(208)209)142(231)194-119(79(14)21-2)146(235)180-98(53-59-238-19)133(222)190-108(71-196)143(232)173-90(121(157)210)36-29-56-165-149(158)159/h22-24,32-33,39-46,73-83,89-109,117-120,196-200H,20-21,25-31,34-38,47-72,152-153H2,1-19H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,210)(H,164,204)(H,168,215)(H,169,214)(H,170,216)(H,171,224)(H,172,205)(H,173,232)(H,174,211)(H,175,217)(H,176,218)(H,177,228)(H,178,226)(H,179,225)(H,180,235)(H,181,212)(H,182,219)(H,183,220)(H,184,227)(H,185,233)(H,186,221)(H,187,234)(H,188,236)(H,189,237)(H,190,222)(H,191,229)(H,192,223)(H,193,213)(H,194,231)(H,195,230)(H,206,207)(H,208,209)(H4,158,159,165)(H4,160,161,166)(H4,162,163,167)/t78-,79-,80-,81+,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-,120-/m0/s1
PubChem CID44376160
ChEMBLCHEMBL409474
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
190401Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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