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Ligand

NameBDBM86252
Molecular formulaC146H235N49O42S2
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-4-amino-1-[[2-[[(2R)-4-amino-1-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3412.91
Hydrogen bond acceptor50
Hydrogen bond donor51
XlogP-17.4
SynonymsOFQ II 1-28
Inchi KeyXEVBSVKASQZJEI-SLDBTMIRSA-N
Inchi IDInChI=1S/C146H235N49O42S2/c1-70(2)54-93(130(225)185-98(60-79-63-163-69-169-79)134(229)177-88(38-43-107(150)204)124(219)186-99(61-109(152)206)118(213)168-64-111(208)170-100(62-110(153)207)136(231)193-113(73(7)8)116(154)211)188-142(237)115(75(11)200)195-129(224)85(31-23-51-167-146(161)162)174-120(215)82(28-20-48-164-143(155)156)171-119(214)83(29-21-49-165-144(157)158)172-122(217)86(36-41-105(148)202)178-138(233)103(67-198)192-140(235)104(68-199)190-126(221)89(39-44-108(151)205)176-128(223)92(47-53-239-13)181-139(234)102(66-197)191-131(226)94(55-71(3)4)187-141(236)114(74(9)10)194-135(230)95(56-72(5)6)182-133(228)97(59-78-32-34-80(201)35-33-78)184-123(218)87(37-42-106(149)203)175-121(216)84(30-22-50-166-145(159)160)173-127(222)91(46-52-238-12)180-132(227)96(58-77-26-18-15-19-27-77)183-125(220)90(40-45-112(209)210)179-137(232)101(65-196)189-117(212)81(147)57-76-24-16-14-17-25-76/h14-19,24-27,32-35,63,69-75,81-104,113-115,196-201H,20-23,28-31,36-62,64-68,147H2,1-13H3,(H2,148,202)(H2,149,203)(H2,150,204)(H2,151,205)(H2,152,206)(H2,153,207)(H2,154,211)(H,163,169)(H,168,213)(H,170,208)(H,171,214)(H,172,217)(H,173,222)(H,174,215)(H,175,216)(H,176,223)(H,177,229)(H,178,233)(H,179,232)(H,180,227)(H,181,234)(H,182,228)(H,183,220)(H,184,218)(H,185,225)(H,186,219)(H,187,236)(H,188,237)(H,189,212)(H,190,221)(H,191,226)(H,192,235)(H,193,231)(H,194,230)(H,195,224)(H,209,210)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)(H4,161,162,167)/t75?,81-,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,113+,114+,115+/m0/s1
PubChem CID91899085
ChEMBLN/A
IUPHARN/A
BindingDB86252
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
390017Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
390018Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
390015Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
390016Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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