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Ligand

NameBDBM50004975
Molecular formulaC143H234N42O41S
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-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-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]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-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-carbamimidamido-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 weight3229.76
Hydrogen bond acceptor47
Hydrogen bond donor50
XlogP-11.6
SynonymsN/A
Inchi KeyJRCBNSJOUJZTPX-KMFYQTTOSA-N
Inchi IDInChI=1S/C143H234N42O41S/c1-20-73(13)111(183-117(203)77(17)161-126(212)99(62-108(196)197)170-116(202)75(15)160-118(204)84(145)58-80-36-40-82(190)41-37-80)139(225)177-97(59-79-30-23-22-24-31-79)132(218)185-113(78(18)189)140(226)178-98(61-106(148)194)131(217)181-103(67-188)136(222)174-96(60-81-38-42-83(191)43-39-81)130(216)167-88(35-29-52-158-143(154)155)120(206)166-86(32-25-26-49-144)125(211)182-110(72(11)12)137(223)176-92(54-68(3)4)119(205)159-64-107(195)163-89(44-46-104(146)192)122(208)172-95(57-71(9)10)129(215)180-101(65-186)134(220)162-76(16)115(201)165-87(34-28-51-157-142(152)153)121(207)171-94(56-70(7)8)128(214)173-93(55-69(5)6)127(213)168-90(45-47-105(147)193)123(209)175-100(63-109(198)199)133(219)184-112(74(14)21-2)138(224)169-91(48-53-227-19)124(210)179-102(66-187)135(221)164-85(114(149)200)33-27-50-156-141(150)151/h22-24,30-31,36-43,68-78,84-103,110-113,186-191H,20-21,25-29,32-35,44-67,144-145H2,1-19H3,(H2,146,192)(H2,147,193)(H2,148,194)(H2,149,200)(H,159,205)(H,160,204)(H,161,212)(H,162,220)(H,163,195)(H,164,221)(H,165,201)(H,166,206)(H,167,216)(H,168,213)(H,169,224)(H,170,202)(H,171,207)(H,172,208)(H,173,214)(H,174,222)(H,175,209)(H,176,223)(H,177,225)(H,178,226)(H,179,210)(H,180,215)(H,181,217)(H,182,211)(H,183,203)(H,184,219)(H,185,218)(H,196,197)(H,198,199)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t73-,74-,75-,76-,77-,78+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-/m0/s1
PubChem CID91928700
ChEMBLCHEMBL428163
IUPHARN/A
BindingDB50004975
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
157878Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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