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Ligand

NameBDBM81934
Molecular formulaC154H248N42O44S
IUPAC name(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular weight3423.99
Hydrogen bond acceptor52
Hydrogen bond donor48
XlogP-14.1
SynonymsN/A
Inchi KeyWAGZGJMGRRVHFE-XTLYPBBASA-N
Inchi IDInChI=1S/C154H248N42O44S/c1-17-82(10)123(150(235)191-121(80(6)7)148(233)181-98(43-28-33-60-159)133(218)185-108(69-115(163)205)138(223)170-83(11)127(212)182-107(68-91-71-165-77-169-91)143(228)177-95(40-25-30-57-156)131(216)174-94(39-24-29-56-155)130(215)168-74-119(209)172-102(154(239)240)50-53-114(162)204)192-128(213)84(12)171-139(224)109(70-116(164)206)184-132(217)96(41-26-31-58-157)176-142(227)106(67-89-37-22-19-23-38-89)183-140(225)103(63-78(2)3)187-151(236)125(86(14)200)194-149(234)122(81(8)9)190-144(229)104(64-79(4)5)186-147(232)112-44-34-61-196(112)153(238)126(87(15)201)195-136(221)99(49-52-113(161)203)178-145(230)110(75-197)188-134(219)97(42-27-32-59-158)175-135(220)100(51-54-120(210)211)179-146(231)111(76-198)189-152(237)124(85(13)199)193-137(222)101(55-62-241-16)180-141(226)105(66-88-35-20-18-21-36-88)173-118(208)73-166-117(207)72-167-129(214)93(160)65-90-45-47-92(202)48-46-90/h18-23,35-38,45-48,71,77-87,93-112,121-126,197-202H,17,24-34,39-44,49-70,72-76,155-160H2,1-16H3,(H2,161,203)(H2,162,204)(H2,163,205)(H2,164,206)(H,165,169)(H,166,207)(H,167,214)(H,168,215)(H,170,223)(H,171,224)(H,172,209)(H,173,208)(H,174,216)(H,175,220)(H,176,227)(H,177,228)(H,178,230)(H,179,231)(H,180,226)(H,181,233)(H,182,212)(H,183,225)(H,184,217)(H,185,218)(H,186,232)(H,187,236)(H,188,219)(H,189,237)(H,190,229)(H,191,235)(H,192,213)(H,193,222)(H,194,234)(H,195,221)(H,210,211)(H,239,240)/t82-,83-,84-,85+,86+,87+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-,126-/m0/s1
PubChem CID16144003
ChEMBLN/A
IUPHARN/A
BindingDB81934
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: 10
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
368545Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
462392Delta-type opioid receptorP79291OPRD1Sus scrofa (Pig)228
368541Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
368543Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
368547Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
368542Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
368544Mu-type opioid receptorP79350OPRM1Bos taurus (Bovine)401
368546Mu-type opioid receptorP42866Oprm1Mus musculus (Mouse)398
368548Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
557017Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400

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