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PubMed code 12842269

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50045114
PNG
(3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC12CCN(CC3CC3)C(C1C)C(=O)c1ccc(O)cc21
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3
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1.93n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50045114
PNG
(3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC12CCN(CC3CC3)C(C1C)C(=O)c1ccc(O)cc21
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3
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2.12n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50045114
PNG
(3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-methyl-3,...)
Show SMILES CCC12CCN(CC3CC3)C(C1C)C(=O)c1ccc(O)cc21
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3
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2.46n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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32n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM86252
PNG
(CAS_0 | NSC_0 | OFQ II 1-28)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=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
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM86252
PNG
(CAS_0 | NSC_0 | OFQ II 1-28)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=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
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM86252
PNG
(CAS_0 | NSC_0 | OFQ II 1-28)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=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
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM86254
PNG
(OFQ II 1-17)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H141N23O28S2/c1-47(2)38-62(82(133)113-67(44-117)87(138)105-60(34-37-145-8)81(132)102-57(26-30-71(95)122)79(130)112-69(46-119)89(140)114-68(45-118)88(139)106-61(91(142)143)27-31-72(96)123)110-90(141)74(49(5)6)115-85(136)63(39-48(3)4)107-84(135)65(42-52-21-23-53(120)24-22-52)109-77(128)56(25-29-70(94)121)101-76(127)55(20-15-35-99-92(97)98)100-80(131)59(33-36-144-7)104-83(134)64(41-51-18-13-10-14-19-51)108-78(129)58(28-32-73(124)125)103-86(137)66(43-116)111-75(126)54(93)40-50-16-11-9-12-17-50/h9-14,16-19,21-24,47-49,54-69,74,116-120H,15,20,25-46,93H2,1-8H3,(H2,94,121)(H2,95,122)(H2,96,123)(H,100,131)(H,101,127)(H,102,132)(H,103,137)(H,104,134)(H,105,138)(H,106,139)(H,107,135)(H,108,129)(H,109,128)(H,110,141)(H,111,126)(H,112,130)(H,113,133)(H,114,140)(H,115,136)(H,124,125)(H,142,143)(H4,97,98,99)/t54?,55-,56-,57-,58+,59+,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,74-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM86252
PNG
(CAS_0 | NSC_0 | OFQ II 1-28)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=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
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>1.00E+4n/an/an/an/an/an/an/an/a



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Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM86254
PNG
(OFQ II 1-17)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H141N23O28S2/c1-47(2)38-62(82(133)113-67(44-117)87(138)105-60(34-37-145-8)81(132)102-57(26-30-71(95)122)79(130)112-69(46-119)89(140)114-68(45-118)88(139)106-61(91(142)143)27-31-72(96)123)110-90(141)74(49(5)6)115-85(136)63(39-48(3)4)107-84(135)65(42-52-21-23-53(120)24-22-52)109-77(128)56(25-29-70(94)121)101-76(127)55(20-15-35-99-92(97)98)100-80(131)59(33-36-144-7)104-83(134)64(41-51-18-13-10-14-19-51)108-78(129)58(28-32-73(124)125)103-86(137)66(43-116)111-75(126)54(93)40-50-16-11-9-12-17-50/h9-14,16-19,21-24,47-49,54-69,74,116-120H,15,20,25-46,93H2,1-8H3,(H2,94,121)(H2,95,122)(H2,96,123)(H,100,131)(H,101,127)(H,102,132)(H,103,137)(H,104,134)(H,105,138)(H,106,139)(H,107,135)(H,108,129)(H,109,128)(H,110,141)(H,111,126)(H,112,130)(H,113,133)(H,114,140)(H,115,136)(H,124,125)(H,142,143)(H4,97,98,99)/t54?,55-,56-,57-,58+,59+,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,74-/m1/s1
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Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM86254
PNG
(OFQ II 1-17)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H141N23O28S2/c1-47(2)38-62(82(133)113-67(44-117)87(138)105-60(34-37-145-8)81(132)102-57(26-30-71(95)122)79(130)112-69(46-119)89(140)114-68(45-118)88(139)106-61(91(142)143)27-31-72(96)123)110-90(141)74(49(5)6)115-85(136)63(39-48(3)4)107-84(135)65(42-52-21-23-53(120)24-22-52)109-77(128)56(25-29-70(94)121)101-76(127)55(20-15-35-99-92(97)98)100-80(131)59(33-36-144-7)104-83(134)64(41-51-18-13-10-14-19-51)108-78(129)58(28-32-73(124)125)103-86(137)66(43-116)111-75(126)54(93)40-50-16-11-9-12-17-50/h9-14,16-19,21-24,47-49,54-69,74,116-120H,15,20,25-46,93H2,1-8H3,(H2,94,121)(H2,95,122)(H2,96,123)(H,100,131)(H,101,127)(H,102,132)(H,103,137)(H,104,134)(H,105,138)(H,106,139)(H,107,135)(H,108,129)(H,109,128)(H,110,141)(H,111,126)(H,112,130)(H,113,133)(H,114,140)(H,115,136)(H,124,125)(H,142,143)(H4,97,98,99)/t54?,55-,56-,57-,58+,59+,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,74-/m1/s1
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Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM86254
PNG
(OFQ II 1-17)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H141N23O28S2/c1-47(2)38-62(82(133)113-67(44-117)87(138)105-60(34-37-145-8)81(132)102-57(26-30-71(95)122)79(130)112-69(46-119)89(140)114-68(45-118)88(139)106-61(91(142)143)27-31-72(96)123)110-90(141)74(49(5)6)115-85(136)63(39-48(3)4)107-84(135)65(42-52-21-23-53(120)24-22-52)109-77(128)56(25-29-70(94)121)101-76(127)55(20-15-35-99-92(97)98)100-80(131)59(33-36-144-7)104-83(134)64(41-51-18-13-10-14-19-51)108-78(129)58(28-32-73(124)125)103-86(137)66(43-116)111-75(126)54(93)40-50-16-11-9-12-17-50/h9-14,16-19,21-24,47-49,54-69,74,116-120H,15,20,25-46,93H2,1-8H3,(H2,94,121)(H2,95,122)(H2,96,123)(H,100,131)(H,101,127)(H,102,132)(H,103,137)(H,104,134)(H,105,138)(H,106,139)(H,107,135)(H,108,129)(H,109,128)(H,110,141)(H,111,126)(H,112,130)(H,113,133)(H,114,140)(H,115,136)(H,124,125)(H,142,143)(H4,97,98,99)/t54?,55-,56-,57-,58+,59+,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,74-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Chem Neuroanat 25: 233-47 (2003)


BindingDB Entry DOI: 10.7270/Q2XP73G2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%