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Compile Data Set for Download or QSAR

Found 292 hits with Last Name = 'asai' and Initial = 'm'   
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 receptor


(Homo sapiens (Human))
BDBM29986
PNG
(arylpyrazole, 31)
Show SMILES Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(c1-c1cnc(C)c(F)c1)-c1ncccc1Cl |r|
Show InChI InChI=1S/C21H22ClF2N5/c1-12-19(11-27-16-6-5-15(23)9-16)28-29(21-17(22)4-3-7-25-21)20(12)14-8-18(24)13(2)26-10-14/h3-4,7-8,10,15-16,27H,5-6,9,11H2,1-2H3/t15-,16+/m1/s1
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n/an/a 0.520n/a 0.310n/an/an/an/a



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29994
PNG
(2-Cyclohexylcarbonylbenzimidazole, 7e)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(nc2cc1Cl)C(=O)[C@]1(CC)CC[C@@](C)(O)CC1 |r,wU:20.23,25.29,wD:20.22,25.28,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,;3.2,3.85,;3.97,5.18,;4.29,2.76,;4.84,4.2,;6.37,4.44,;5.83,2.84,;6.66,1.54,;5.96,.17,;5.96,-1.37,;7.45,-.23,;4.42,.1,;3.59,1.39,)|
Show InChI InChI=1S/C23H33ClN4O2/c1-4-23(8-6-22(3,30)7-9-23)20(29)21-25-17-14-16(24)19(15-18(17)26-21)28-12-10-27(5-2)11-13-28/h14-15,30H,4-13H2,1-3H3,(H,25,26)/t22-,23-
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n/an/a 0.800n/a 2.40n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29988
PNG
(benzimidazole analogue, 7h | benzimidazole derivat...)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)N(C)C(C)=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;6.09,-2.49,;8.33,-1.05,;9.17,-2.34,;9.04,.32,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C23H34ClN5OS/c1-5-28-10-12-29(13-11-28)21-15-20-19(14-18(21)24)25-22(26-20)31-23(3)8-6-17(7-9-23)27(4)16(2)30/h14-15,17H,5-13H2,1-4H3,(H,25,26)/t17-,23-
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n/an/a 0.810n/a 1.30n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29988
PNG
(benzimidazole analogue, 7h | benzimidazole derivat...)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)N(C)C(C)=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;6.09,-2.49,;8.33,-1.05,;9.17,-2.34,;9.04,.32,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C23H34ClN5OS/c1-5-28-10-12-29(13-11-28)21-15-20-19(14-18(21)24)25-22(26-20)31-23(3)8-6-17(7-9-23)27(4)16(2)30/h14-15,17H,5-13H2,1-4H3,(H,25,26)/t17-,23-
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n/an/a 0.810n/an/an/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30012
PNG
(benzimidazole analogue, 7k)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)C(=O)NC)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.55,-2.4,;8.54,-.63,;9.57,-1.79,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H32ClN5OS/c1-4-27-9-11-28(12-10-27)19-14-18-17(13-16(19)23)25-21(26-18)30-22(2)7-5-15(6-8-22)20(29)24-3/h13-15H,4-12H2,1-3H3,(H,24,29)(H,25,26)/t15-,22-
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n/an/a 1n/a 1.10n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30017
PNG
(benzimidazole analogue, 7p)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)c3nnco3)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.69,-2.44,;8.01,-3.24,;9.17,-2.23,;8.57,-.81,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H29ClN6OS/c1-3-28-8-10-29(11-9-28)19-13-18-17(12-16(19)23)25-21(26-18)31-22(2)6-4-15(5-7-22)20-27-24-14-30-20/h12-15H,3-11H2,1-2H3,(H,25,26)/t15-,22-
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n/an/a 1.10n/a 0.590n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29985
PNG
(arylpyrazole, 30)
Show SMILES Cc1c(CNC2CCCC2)nn(c1-c1cnc(C)c(F)c1)-c1ncccc1Cl
Show InChI InChI=1S/C21H23ClFN5/c1-13-19(12-26-16-6-3-4-7-16)27-28(21-17(22)8-5-9-24-21)20(13)15-10-18(23)14(2)25-11-15/h5,8-11,16,26H,3-4,6-7,12H2,1-2H3
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n/an/a 1.10n/a 1.20n/an/an/an/a



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29992
PNG
(2-Cyclohexylcarbonylbenzimidazole, 7c)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(nc2cc1Cl)C(=O)[C@]1(C)CC[C@@](C)(O)CC1 |r,wU:20.23,24.28,wD:20.22,24.27,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,;3.2,3.85,;3.97,5.18,;4.29,2.76,;4.84,4.2,;5.83,2.84,;6.66,1.54,;5.96,.17,;5.96,-1.37,;7.45,-.23,;4.42,.1,;3.59,1.39,)|
Show InChI InChI=1S/C22H31ClN4O2/c1-4-26-9-11-27(12-10-26)18-14-17-16(13-15(18)23)24-20(25-17)19(28)21(2)5-7-22(3,29)8-6-21/h13-14,29H,4-12H2,1-3H3,(H,24,25)/t21-,22-
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n/an/a 1.40n/a 1.30n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296914
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-isopropyl-1...)
Show SMILES CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C23H27ClFN5/c1-14(2)22-20(13-28-17-8-7-16(25)11-17)29-23(21-19(24)5-4-10-26-21)30(22)18-9-6-15(3)27-12-18/h4-6,9-10,12,14,16-17,28H,7-8,11,13H2,1-3H3/t16-,17+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30011
PNG
(benzimidazole analogue, 7j)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)N3CCCC3=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.75,-2.46,;8.11,-3.19,;9.22,-2.13,;8.56,-.74,;9.3,.61,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C24H34ClN5OS/c1-3-28-11-13-29(14-12-28)21-16-20-19(15-18(21)25)26-23(27-20)32-24(2)8-6-17(7-9-24)30-10-4-5-22(30)31/h15-17H,3-14H2,1-2H3,(H,26,27)/t17-,24-
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n/an/a 1.40n/a 0.550n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30016
PNG
(benzimidazole analogue, 7o)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)c3nc(C)no3)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;8.57,-.82,;9.16,-2.24,;10.66,-2.6,;7.99,-3.24,;6.68,-2.44,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C23H31ClN6OS/c1-4-29-9-11-30(12-10-29)20-14-19-18(13-17(20)24)26-22(27-19)32-23(3)7-5-16(6-8-23)21-25-15(2)28-31-21/h13-14,16H,4-12H2,1-3H3,(H,26,27)/t16-,23-
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n/an/a 1.70n/a 0.910n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30018
PNG
(benzimidazole analogue, 7q)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)c3nnc(C)o3)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.69,-2.44,;8.01,-3.24,;9.17,-2.23,;10.67,-2.58,;8.57,-.81,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C23H31ClN6OS/c1-4-29-9-11-30(12-10-29)20-14-19-18(13-17(20)24)25-22(26-19)32-23(3)7-5-16(6-8-23)21-28-27-15(2)31-21/h13-14,16H,4-12H2,1-3H3,(H,25,26)/t16-,23-
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n/an/a 1.80n/a 7.10n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30008
PNG
(benzimidazole analogue, 7g)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)NC(C)=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.55,-2.4,;7.57,-3.56,;5.04,-2.71,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H32ClN5OS/c1-4-27-9-11-28(12-10-27)20-14-19-18(13-17(20)23)25-21(26-19)30-22(3)7-5-16(6-8-22)24-15(2)29/h13-14,16H,4-12H2,1-3H3,(H,24,29)(H,25,26)/t16-,22-
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n/an/a 1.90n/a 1.10n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29990
PNG
(2-Cyclohexylcarbonylbenzimidazole, 7b)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(nc2cc1C)C(=O)[C@@]1(C)CC[C@@H](CC1)NC(=O)OC |r,wU:20.23,24.30,wD:20.22,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,;3.2,3.85,;3.97,5.18,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;8.33,-1.05,;9.04,.32,;9.17,-2.34,;10.71,-2.26,)|
Show InChI InChI=1S/C24H35N5O3/c1-5-28-10-12-29(13-11-28)20-15-19-18(14-16(20)2)26-22(27-19)21(30)24(3)8-6-17(7-9-24)25-23(31)32-4/h14-15,17H,5-13H2,1-4H3,(H,25,31)(H,26,27)/t17-,24-
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n/an/a 2n/a 5.30n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30010
PNG
(benzimidazole analogue, 7i)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)NS(C)(=O)=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.55,-2.4,;7.57,-3.56,;5.06,-2,;5.78,-3.74,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C21H32ClN5O2S2/c1-4-26-9-11-27(12-10-26)19-14-18-17(13-16(19)22)23-20(24-18)30-21(2)7-5-15(6-8-21)25-31(3,28)29/h13-15,25H,4-12H2,1-3H3,(H,23,24)/t15-,21-
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n/an/a 2.10n/a 1.80n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30014
PNG
(benzimidazole analogue, 7m)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)c3nnn(C)n3)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;6.68,-2.44,;7.99,-3.24,;9.16,-2.24,;10.66,-2.6,;8.57,-.82,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H31ClN8S/c1-4-30-9-11-31(12-10-30)19-14-18-17(13-16(19)23)24-21(25-18)32-22(2)7-5-15(6-8-22)20-26-28-29(3)27-20/h13-15H,4-12H2,1-3H3,(H,24,25)/t15-,22-
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n/an/a 2.20n/a 0.900n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296914
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-isopropyl-1...)
Show SMILES CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C23H27ClFN5/c1-14(2)22-20(13-28-17-8-7-16(25)11-17)29-23(21-19(24)5-4-10-26-21)30(22)18-9-6-15(3)27-12-18/h4-6,9-10,12,14,16-17,28H,7-8,11,13H2,1-3H3/t16-,17+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296912
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-ethyl-1-(6-...)
Show SMILES CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C22H25ClFN5/c1-3-20-19(13-27-16-8-7-15(24)11-16)28-22(21-18(23)5-4-10-25-21)29(20)17-9-6-14(2)26-12-17/h4-6,9-10,12,15-16,27H,3,7-8,11,13H2,1-2H3/t15-,16+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29987
PNG
(benzimidazole analogue, 7e | benzimidazole derivat...)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)NC(=O)OC)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;8.33,-1.05,;9.04,.32,;9.17,-2.34,;10.71,-2.26,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H32ClN5O2S/c1-4-27-9-11-28(12-10-27)19-14-18-17(13-16(19)23)25-20(26-18)31-22(2)7-5-15(6-8-22)24-21(29)30-3/h13-15H,4-12H2,1-3H3,(H,24,29)(H,25,26)/t15-,22-
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n/an/a 2.40n/a 0.720n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29987
PNG
(benzimidazole analogue, 7e | benzimidazole derivat...)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)NC(=O)OC)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;8.33,-1.05,;9.04,.32,;9.17,-2.34,;10.71,-2.26,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H32ClN5O2S/c1-4-27-9-11-28(12-10-27)19-14-18-17(13-16(19)23)25-20(26-18)31-22(2)7-5-15(6-8-22)24-21(29)30-3/h13-15H,4-12H2,1-3H3,(H,24,29)(H,25,26)/t15-,22-
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n/an/a 2.40n/a 0.720n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29983
PNG
(arylpyrazole, 28)
Show SMILES Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(c1-c1ccc(C)nc1)-c1ncccc1Cl |r|
Show InChI InChI=1S/C21H23ClFN5/c1-13-5-6-15(11-25-13)20-14(2)19(12-26-17-8-7-16(23)10-17)27-28(20)21-18(22)4-3-9-24-21/h3-6,9,11,16-17,26H,7-8,10,12H2,1-2H3/t16-,17+/m1/s1
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n/an/a 2.5n/a 1n/an/an/an/a



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29995
PNG
(CHEMBL494350 | benzimidazole-based antagonist, 1)
Show SMILES C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl |r|
Show InChI InChI=1S/C18H27ClN4OS/c1-12-11-22(7-8-24)5-6-23(12)16-10-15-14(9-13(16)19)20-17(21-15)25-18(2,3)4/h9-10,12,24H,5-8,11H2,1-4H3,(H,20,21)/t12-/m1/s1
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n/an/a 2.60n/a 0.650n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296912
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-ethyl-1-(6-...)
Show SMILES CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C22H25ClFN5/c1-3-20-19(13-27-16-8-7-15(24)11-16)28-22(21-18(23)5-4-10-25-21)29(20)17-9-6-14(2)26-12-17/h4-6,9-10,12,15-16,27H,3,7-8,11,13H2,1-2H3/t15-,16+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50141551
PNG
(5-[(S)-3-((S)-2-{(S)-2-[2-Amino-3-((S)-carboxyamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H44N6O11/c1-16(2)10-24(38-29(43)25(17(3)4)39-27(41)22(34)15-35-33(49)50)28(42)37-23(11-18-8-6-5-7-9-18)26(40)30(44)36-21-13-19(31(45)46)12-20(14-21)32(47)48/h5-9,12-14,16-17,22-26,35,40H,10-11,15,34H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,45,46)(H,47,48)(H,49,50)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against Beta-secretase 1 was evaluated


Bioorg Med Chem Lett 14: 1527-31 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.088
BindingDB Entry DOI: 10.7270/Q2V987H4
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033123
PNG
(CHEMBL3356618)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2N(CCCN3CCCC3)CCc2c(C)n1
Show InChI InChI=1S/C25H36N6/c1-20-23-10-15-31(14-5-13-29-11-3-4-12-29)25(23)27-24(26-20)21-6-8-22(9-7-21)30-18-16-28(2)17-19-30/h6-9H,3-5,10-19H2,1-2H3
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n/an/a 3.5n/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296911
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-methyl-1-(6...)
Show SMILES Cc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C21H23ClFN5/c1-13-5-8-17(11-25-13)28-14(2)19(12-26-16-7-6-15(23)10-16)27-21(28)20-18(22)4-3-9-24-20/h3-5,8-9,11,15-16,26H,6-7,10,12H2,1-2H3/t15-,16+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033119
PNG
(CHEMBL3357062)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ncc2CCN(CCCN3CCCC3)c2n1
Show InChI InChI=1S/C24H34N6/c1-27-15-17-29(18-16-27)22-7-5-20(6-8-22)23-25-19-21-9-14-30(24(21)26-23)13-4-12-28-10-2-3-11-28/h5-8,19H,2-4,9-18H2,1H3
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n/an/a 3.90n/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29974
PNG
(arylpyrazole, 19)
Show SMILES Cc1c(CNC2CCCC2)nn(c1-c1ccc(C)nc1)-c1ncccc1Cl
Show InChI InChI=1S/C21H24ClN5/c1-14-9-10-16(12-24-14)20-15(2)19(13-25-17-6-3-4-7-17)26-27(20)21-18(22)8-5-11-23-21/h5,8-12,17,25H,3-4,6-7,13H2,1-2H3
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n/an/a 4n/a 4.70n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30004
PNG
(benzimidazole analogue, 7c)
Show SMILES CCOC(=O)N1CCC(C)(CC1)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CC)CC1
Show InChI InChI=1S/C22H32ClN5O2S/c1-4-26-10-12-27(13-11-26)19-15-18-17(14-16(19)23)24-20(25-18)31-22(3)6-8-28(9-7-22)21(29)30-5-2/h14-15H,4-13H2,1-3H3,(H,24,25)
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n/an/a 4.30n/a 1.10n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296915
PNG
((1S,3R)-N-((1-(3,5-difluorophenyl)-5-isopropyl-2-m...)
Show SMILES CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(C)n1-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C19H24F3N3/c1-11(2)19-18(10-23-16-5-4-13(20)7-16)24-12(3)25(19)17-8-14(21)6-15(22)9-17/h6,8-9,11,13,16,23H,4-5,7,10H2,1-3H3/t13-,16+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033101
PNG
(CHEMBL2144205)
Show SMILES COc1cc2nc(nc(NCCN3CCOCC3)c2cc1OC)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C27H36N6O3/c1-31-10-12-33(13-11-31)21-6-4-20(5-7-21)26-29-23-19-25(35-3)24(34-2)18-22(23)27(30-26)28-8-9-32-14-16-36-17-15-32/h4-7,18-19H,8-17H2,1-3H3,(H,28,29,30)
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Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296913
PNG
(CHEMBL561396 | N-((2-(3-chloropyridin-2-yl)-5-isop...)
Show SMILES CC(C)c1c(CNC2CCCC2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1
Show InChI InChI=1S/C23H28ClN5/c1-15(2)22-20(14-27-17-7-4-5-8-17)28-23(21-19(24)9-6-12-25-21)29(22)18-11-10-16(3)26-13-18/h6,9-13,15,17,27H,4-5,7-8,14H2,1-3H3
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296930
PNG
((1S,3R)-N-((5-(4-chlorophenyl)-1-isopropyl-4-(2-me...)
Show SMILES COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H29ClFN3O/c1-14(2)26-20(13-24-18-9-8-17(23)12-18)25-19(10-11-27-3)21(26)15-4-6-16(22)7-5-15/h4-7,14,17-18,24H,8-13H2,1-3H3/t17-,18+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29989
PNG
(2-Cyclohexylcarbonylbenzimidazole, 7a)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(nc2cc1Cl)C(=O)[C@@]1(C)CC[C@@H](CC1)NC(=O)OC |r,wU:20.23,24.30,wD:20.22,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,;3.2,3.85,;3.97,5.18,;4.29,2.76,;4.84,4.2,;3.59,1.39,;4.42,.1,;5.96,.17,;6.66,1.54,;5.83,2.84,;6.79,-1.12,;8.33,-1.05,;9.04,.32,;9.17,-2.34,;10.71,-2.26,)|
Show InChI InChI=1S/C23H32ClN5O3/c1-4-28-9-11-29(12-10-28)19-14-18-17(13-16(19)24)26-21(27-18)20(30)23(2)7-5-15(6-8-23)25-22(31)32-3/h13-15H,4-12H2,1-3H3,(H,25,31)(H,26,27)/t15-,23-
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Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30013
PNG
(benzimidazole analogue, 7l)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)S(C)(=O)=O)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;8.52,-.54,;5.7,-1.71,;7.81,-2.28,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C21H31ClN4O2S2/c1-4-25-9-11-26(12-10-25)19-14-18-17(13-16(19)22)23-20(24-18)29-21(2)7-5-15(6-8-21)30(3,27)28/h13-15H,4-12H2,1-3H3,(H,23,24)/t15-,21-
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n/an/a 6.90n/a 4n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30015
PNG
(benzimidazole analogue, 7n)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@@]3(C)CC[C@@H](CC3)c3nnnn3C)nc2cc1Cl |r,wU:14.15,18.22,wD:14.14,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;3.48,1.06,;4.51,-.1,;6.01,.21,;6.5,1.67,;5.48,2.82,;7.04,-.94,;8.57,-.82,;9.16,-2.24,;7.99,-3.24,;6.68,-2.44,;5.25,-3.03,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H31ClN8S/c1-4-30-9-11-31(12-10-30)19-14-18-17(13-16(19)23)24-21(25-18)32-22(2)7-5-15(6-8-22)20-26-27-28-29(20)3/h13-15H,4-12H2,1-3H3,(H,24,25)/t15-,22-
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n/an/a 7.40n/a 3.70n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296930
PNG
((1S,3R)-N-((5-(4-chlorophenyl)-1-isopropyl-4-(2-me...)
Show SMILES COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H29ClFN3O/c1-14(2)26-20(13-24-18-9-8-17(23)12-18)25-19(10-11-27-3)21(26)15-4-6-16(22)7-5-15/h4-7,14,17-18,24H,8-13H2,1-3H3/t17-,18+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29981
PNG
(arylpyrazole, 26)
Show SMILES Cc1c(CNC2CCCC2)nn(c1-c1ccc(C)nc1)-c1ncc(Cl)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5/c1-13-7-8-15(10-24-13)20-14(2)19(12-25-17-5-3-4-6-17)27-28(20)21-18(23)9-16(22)11-26-21/h7-11,17,25H,3-6,12H2,1-2H3
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Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033108
PNG
(CHEMBL3357064)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ncc2CCN(CCCN3CCOCC3)c2n1
Show InChI InChI=1S/C24H34N6O/c1-27-11-13-29(14-12-27)22-5-3-20(4-6-22)23-25-19-21-7-10-30(24(21)26-23)9-2-8-28-15-17-31-18-16-28/h3-6,19H,2,7-18H2,1H3
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Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296915
PNG
((1S,3R)-N-((1-(3,5-difluorophenyl)-5-isopropyl-2-m...)
Show SMILES CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(C)n1-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C19H24F3N3/c1-11(2)19-18(10-23-16-5-4-13(20)7-16)24-12(3)25(19)17-8-14(21)6-15(22)9-17/h6,8-9,11,13,16,23H,4-5,7,10H2,1-3H3/t13-,16+/m1/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296911
PNG
((1S,3R)-N-((2-(3-chloropyridin-2-yl)-5-methyl-1-(6...)
Show SMILES Cc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1 |r|
Show InChI InChI=1S/C21H23ClFN5/c1-13-5-8-17(11-25-13)28-14(2)19(12-26-16-7-6-15(23)10-16)27-21(28)20-18(22)4-3-9-24-20/h3-5,8-9,11,15-16,26H,6-7,10,12H2,1-2H3/t15-,16+/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29996
PNG
(benzimidazole analogue, 5a)
Show SMILES CCN1CCN([C@H](C)C1)c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl |r|
Show InChI InChI=1S/C18H27ClN4S/c1-6-22-7-8-23(12(2)11-22)16-10-15-14(9-13(16)19)20-17(21-15)24-18(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,20,21)/t12-/m1/s1
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n/an/a 9.20n/a 2.90n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29984
PNG
(arylpyrazole, 29)
Show SMILES Cc1c(CNC2CCC(F)(F)C2)nn(c1-c1ccc(C)nc1)-c1ncccc1Cl
Show InChI InChI=1S/C21H22ClF2N5/c1-13-5-6-15(11-26-13)19-14(2)18(12-27-16-7-8-21(23,24)10-16)28-29(19)20-17(22)4-3-9-25-20/h3-6,9,11,16,27H,7-8,10,12H2,1-2H3
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Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM30005
PNG
(benzimidazole analogue, 7d)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(S[C@]3(C)CC[C@@H](CC3)NC(=O)OC)nc2cc1Cl |r,wU:14.15,wD:14.14,18.22,(-10.04,.77,;-8.71,,;-7.38,.77,;-7.38,2.31,;-6.04,3.08,;-4.71,2.31,;-4.71,.77,;-6.04,,;-3.38,3.08,;-2.04,2.31,;-.71,3.08,;.76,2.6,;1.66,3.85,;3.2,3.85,;3.97,2.52,;4.74,3.85,;5.48,2.82,;6.5,1.67,;6.01,.21,;4.51,-.1,;3.48,1.06,;7.04,-.94,;6.55,-2.4,;5.04,-2.71,;7.57,-3.56,;7.08,-5.02,;.76,5.1,;-.71,4.62,;-2.04,5.39,;-3.38,4.62,;-4.71,5.39,)|
Show InChI InChI=1S/C22H32ClN5O2S/c1-4-27-9-11-28(12-10-27)19-14-18-17(13-16(19)23)25-20(26-18)31-22(2)7-5-15(6-8-22)24-21(29)30-3/h13-15H,4-12H2,1-3H3,(H,24,29)(H,25,26)/t15-,22+
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n/an/a 9.5n/a 2.10n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3100-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.022
BindingDB Entry DOI: 10.7270/Q20R9MRX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296913
PNG
(CHEMBL561396 | N-((2-(3-chloropyridin-2-yl)-5-isop...)
Show SMILES CC(C)c1c(CNC2CCCC2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1
Show InChI InChI=1S/C23H28ClN5/c1-15(2)22-20(14-27-17-7-4-5-8-17)28-23(21-19(24)9-6-12-25-21)29(22)18-11-10-16(3)26-13-18/h6,9-13,15,17,27H,4-5,7-8,14H2,1-3H3
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n/an/a 9.60n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS b...


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29991
PNG
(2-Cyclohexylcarbonylbenzimidazole, 9)
Show SMILES CCN1CCN(CC1)c1cc2[nH]c(nc2cc1Cl)C(=O)C1(C)CCC(=O)CC1
Show InChI InChI=1S/C21H27ClN4O2/c1-3-25-8-10-26(11-9-25)18-13-17-16(12-15(18)22)23-20(24-17)19(28)21(2)6-4-14(27)5-7-21/h12-13H,3-11H2,1-2H3,(H,23,24)
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n/an/a 9.90n/a 38n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3096-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.023
BindingDB Entry DOI: 10.7270/Q24J0CFR
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50296929
PNG
(CHEMBL562663 | N-((5-(4-chlorophenyl)-1-isopropyl-...)
Show SMILES CC(C)n1c(CNC2CCCC2)nc(C)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H26ClN3/c1-13(2)23-18(12-21-17-6-4-5-7-17)22-14(3)19(23)15-8-10-16(20)11-9-15/h8-11,13,17,21H,4-7,12H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 4611-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.095
BindingDB Entry DOI: 10.7270/Q2TM7B4V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM29973
PNG
(arylpyrazole, 18)
Show SMILES Cc1c(CNC2CCCC2)nn(c1-c1ccc(Cl)nc1)-c1ncccc1Cl
Show InChI InChI=1S/C20H21Cl2N5/c1-13-17(12-24-15-5-2-3-6-15)26-27(20-16(21)7-4-10-23-20)19(13)14-8-9-18(22)25-11-14/h4,7-11,15,24H,2-3,5-6,12H2,1H3
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n/an/a 11n/a 12n/an/a7.437



Banyu Pharmaceutical Co.



Assay Description
Compounds were tested for their inhibitory effects on ligand binding to the human ORL1 receptor. Bound and free radioligands are separated by filtra...


Bioorg Med Chem Lett 19: 3627-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.116
BindingDB Entry DOI: 10.7270/Q289145G
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033124
PNG
(CHEMBL3356617)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2N(CCN3CCCC3)CCc2c(C)n1
Show InChI InChI=1S/C24H34N6/c1-19-22-9-12-30(18-15-28-10-3-4-11-28)24(22)26-23(25-19)20-5-7-21(8-6-20)29-16-13-27(2)14-17-29/h5-8H,3-4,9-18H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM50033107
PNG
(CHEMBL3357065)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ncc2CCN(CCCCN3CCOCC3)c2n1
Show InChI InChI=1S/C25H36N6O/c1-28-12-14-30(15-13-28)23-6-4-21(5-7-23)24-26-20-22-8-11-31(25(22)27-24)10-3-2-9-29-16-18-32-19-17-29/h4-7,20H,2-3,8-19H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay


ACS Med Chem Lett 5: 1235-9 (2014)


Article DOI: 10.1021/ml5003184
BindingDB Entry DOI: 10.7270/Q2M32XBN
More data for this
Ligand-Target Pair
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