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Compile Data Set for Download or QSAR

Found 1690 hits with Last Name = 'hamilton' 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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378812
PNG
(CHEMBL1221411)
Show SMILES Cn1c2nc(Nc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(4.47,-45.1,;4.48,-43.56,;3.15,-42.79,;1.82,-43.56,;.49,-42.79,;-.84,-43.57,;-2.18,-42.8,;-2.18,-41.25,;-3.52,-40.49,;-4.85,-41.26,;-4.85,-42.8,;-6.18,-43.57,;-7.51,-42.8,;-7.51,-41.26,;-8.85,-43.57,;-10.18,-42.8,;-3.51,-43.57,;.48,-41.26,;1.8,-40.48,;3.15,-41.25,;4.48,-40.47,;5.81,-41.25,;7.14,-40.49,;7.14,-38.95,;5.81,-38.18,;8.47,-38.18,;9.81,-38.95,;9.81,-40.49,;8.48,-41.26,;8.47,-42.8,;5.81,-42.79,;7.14,-43.56,)|
Show InChI InChI=1S/C22H18Cl2N6O2/c1-30-20-12(8-15(21(30)32)19-16(23)6-3-7-17(19)24)11-26-22(29-20)28-14-5-2-4-13(9-14)27-18(31)10-25/h2-9,11H,10,25H2,1H3,(H,27,31)(H,26,28,29)
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0.0200n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50303233
PNG
(2-(3-aminophenylamino)-6-(2,6-dichlorophenyl)-8-me...)
Show SMILES Cn1c2nc(Nc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(1.69,-30.93,;1.69,-29.39,;.36,-28.62,;-.97,-29.39,;-2.3,-28.62,;-3.63,-29.39,;-4.96,-28.63,;-4.97,-27.08,;-6.3,-26.31,;-7.63,-27.08,;-7.63,-28.63,;-8.97,-29.4,;-6.3,-29.4,;-2.31,-27.09,;-.98,-26.31,;.36,-27.08,;1.69,-26.31,;3.02,-27.07,;4.34,-26.3,;4.33,-24.76,;3,-24,;5.66,-23.99,;7,-24.75,;7.01,-26.29,;5.68,-27.07,;5.68,-28.61,;3.03,-28.62,;4.36,-29.39,)|
Show InChI InChI=1S/C20H15Cl2N5O/c1-27-18-11(8-14(19(27)28)17-15(21)6-3-7-16(17)22)10-24-20(26-18)25-13-5-2-4-12(23)9-13/h2-10H,23H2,1H3,(H,24,25,26)
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0.0200n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311512
PNG
(2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydr...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCCCCCCC2)c1=O
Show InChI InChI=1S/C25H38N4O2/c1-26-24(30)19-28-22-13-9-10-14-23(22)29(25(28)31)21-15-17-27(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,26,30)
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)|
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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0.200n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311486
PNG
(2-[1-(1-Cyclodecyl-piperidin-4-yl)-2,2-dioxo-1,4-d...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCCCCCCCC2)S1(=O)=O
Show InChI InChI=1S/C25H40N4O3S/c1-26-25(30)20-28-19-21-11-9-10-14-24(21)29(33(28,31)32)23-15-17-27(18-16-23)22-12-7-5-3-2-4-6-8-13-22/h9-11,14,22-23H,2-8,12-13,15-20H2,1H3,(H,26,30)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311475
PNG
(2-(3-(1-((1s,4s)-4-isopropylcyclohexyl)piperidin-4...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@@H]2CC[C@@H](CC2)C(C)C)c1=O |r,wD:19.20,22.27,(27.93,-11.32,;26.39,-11.32,;25.62,-12.66,;26.39,-13.99,;24.08,-12.66,;23.31,-13.99,;23.64,-15.49,;24.98,-16.26,;24.98,-17.81,;23.65,-18.58,;22.31,-17.81,;22.32,-16.26,;21.17,-15.25,;19.85,-16.03,;18.51,-15.26,;17.19,-16.03,;17.19,-17.57,;18.53,-18.34,;19.86,-17.56,;15.86,-18.35,;15.87,-19.89,;14.53,-20.66,;13.19,-19.89,;13.2,-18.35,;14.52,-17.58,;11.86,-20.66,;10.53,-19.89,;11.86,-22.2,;21.78,-13.84,;21.01,-12.52,)|
Show InChI InChI=1S/C24H36N4O2/c1-17(2)18-8-10-19(11-9-18)26-14-12-20(13-15-26)28-22-7-5-4-6-21(22)27(24(28)30)16-23(29)25-3/h4-7,17-20H,8-16H2,1-3H3,(H,25,29)/t18-,19+
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311487
PNG
(2-(8-cyclodecyl-1-oxo-4-phenyl-2,3,8-triazaspiro[4...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCCCCCCCC2)C1=O |t:6|
Show InChI InChI=1S/C26H38N4O2/c1-27-23(31)20-30-25(32)26(24(28-30)21-12-8-7-9-13-21)16-18-29(19-17-26)22-14-10-5-3-2-4-6-11-15-22/h7-9,12-13,22H,2-6,10-11,14-20H2,1H3,(H,27,31)
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311511
PNG
(CHEMBL1088171 | N-methyl-2-(2-oxo-3-(1-(spiro[5.5]...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCC3(CCCCC3)C2)c1=O
Show InChI InChI=1S/C26H38N4O2/c1-27-24(31)19-29-22-9-3-4-10-23(22)30(25(29)32)20-11-16-28(17-12-20)21-8-7-15-26(18-21)13-5-2-6-14-26/h3-4,9-10,20-21H,2,5-8,11-19H2,1H3,(H,27,31)
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1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311475
PNG
(2-(3-(1-((1s,4s)-4-isopropylcyclohexyl)piperidin-4...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@@H]2CC[C@@H](CC2)C(C)C)c1=O |r,wD:19.20,22.27,(27.93,-11.32,;26.39,-11.32,;25.62,-12.66,;26.39,-13.99,;24.08,-12.66,;23.31,-13.99,;23.64,-15.49,;24.98,-16.26,;24.98,-17.81,;23.65,-18.58,;22.31,-17.81,;22.32,-16.26,;21.17,-15.25,;19.85,-16.03,;18.51,-15.26,;17.19,-16.03,;17.19,-17.57,;18.53,-18.34,;19.86,-17.56,;15.86,-18.35,;15.87,-19.89,;14.53,-20.66,;13.19,-19.89,;13.2,-18.35,;14.52,-17.58,;11.86,-20.66,;10.53,-19.89,;11.86,-22.2,;21.78,-13.84,;21.01,-12.52,)|
Show InChI InChI=1S/C24H36N4O2/c1-17(2)18-8-10-19(11-9-18)26-14-12-20(13-15-26)28-22-7-5-4-6-21(22)27(24(28)30)16-23(29)25-3/h4-7,17-20H,8-16H2,1-3H3,(H,25,29)/t18-,19+
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1.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311486
PNG
(2-[1-(1-Cyclodecyl-piperidin-4-yl)-2,2-dioxo-1,4-d...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCCCCCCCC2)S1(=O)=O
Show InChI InChI=1S/C25H40N4O3S/c1-26-25(30)20-28-19-21-11-9-10-14-24(21)29(33(28,31)32)23-15-17-27(18-16-23)22-12-7-5-3-2-4-6-8-13-22/h9-11,14,22-23H,2-8,12-13,15-20H2,1H3,(H,26,30)
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2.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311487
PNG
(2-(8-cyclodecyl-1-oxo-4-phenyl-2,3,8-triazaspiro[4...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCCCCCCCC2)C1=O |t:6|
Show InChI InChI=1S/C26H38N4O2/c1-27-23(31)20-30-25(32)26(24(28-30)21-12-8-7-9-13-21)16-18-29(19-17-26)22-14-10-5-3-2-4-6-11-15-22/h7-9,12-13,22H,2-6,10-11,14-20H2,1H3,(H,27,31)
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2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311485
PNG
(2-[3-(1-Cyclodecyl-piperidin-4-yl)-2,2-dioxo-2,3-d...)
Show SMILES CNC(=O)CN1c2ccccc2N(C2CCN(CC2)C2CCCCCCCCC2)S1(=O)=O
Show InChI InChI=1S/C24H38N4O3S/c1-25-24(29)19-27-22-13-9-10-14-23(22)28(32(27,30)31)21-15-17-26(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,25,29)
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2.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311497
PNG
(CHEMBL1080508 | N-methyl-2-(3-(1-((4-methylnaphtha...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c1=O
Show InChI InChI=1S/C27H30N4O2/c1-19-11-12-20(23-8-4-3-7-22(19)23)17-29-15-13-21(14-16-29)31-25-10-6-5-9-24(25)30(27(31)33)18-26(32)28-2/h3-12,21H,13-18H2,1-2H3,(H,28,32)
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311472
PNG
(2-{1-[1-(4-Isopropyl-cyclohexyl)-piperidin-4-yl]-2...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC(CC2)C(C)C)S1(=O)=O |(46.18,10.07,;44.85,9.29,;44.85,7.75,;46.18,6.98,;43.52,6.97,;43.52,5.43,;44.84,4.67,;44.85,3.15,;46.19,2.39,;46.19,.84,;44.85,.07,;43.52,.84,;43.52,2.38,;42.2,3.14,;40.87,2.37,;39.53,3.13,;38.21,2.36,;38.2,.82,;39.54,.06,;40.88,.83,;36.87,.06,;35.53,.83,;34.2,.07,;34.2,-1.47,;35.53,-2.24,;36.87,-1.48,;32.86,-2.24,;31.53,-1.46,;32.85,-3.78,;42.2,4.67,;40.7,4.27,;41.42,6,)|
Show InChI InChI=1S/C24H38N4O3S/c1-18(2)19-8-10-21(11-9-19)26-14-12-22(13-15-26)28-23-7-5-4-6-20(23)16-27(32(28,30)31)17-24(29)25-3/h4-7,18-19,21-22H,8-17H2,1-3H3,(H,25,29)
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2.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311505
PNG
(2-(3-(1-(decahydronaphthalen-2-yl)piperidin-4-yl)-...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCC3CCCCC3C2)c1=O
Show InChI InChI=1S/C25H36N4O2/c1-26-24(30)17-28-22-8-4-5-9-23(22)29(25(28)31)20-12-14-27(15-13-20)21-11-10-18-6-2-3-7-19(18)16-21/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3,(H,26,30)
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3.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311491
PNG
(2-(3-(1-(biphenyl-2-ylmethyl)piperidin-4-yl)-2-oxo...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccccc3-c3ccccc3)CC2)c1=O
Show InChI InChI=1S/C28H30N4O2/c1-29-27(33)20-31-25-13-7-8-14-26(25)32(28(31)34)23-15-17-30(18-16-23)19-22-11-5-6-12-24(22)21-9-3-2-4-10-21/h2-14,23H,15-20H2,1H3,(H,29,33)
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3.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311507
PNG
(CHEMBL1087276 | N-methyl-2-(2-oxo-3-(1-(2,2,4,4-te...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCC(C)(C)CC2(C)C)c1=O
Show InChI InChI=1S/C25H38N4O2/c1-24(2)13-10-21(25(3,4)17-24)27-14-11-18(12-15-27)29-20-9-7-6-8-19(20)28(23(29)31)16-22(30)26-5/h6-9,18,21H,10-17H2,1-5H3,(H,26,30)
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4.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311478
PNG
(2-{1-[1-(Decahydro-naphthalen-2-yl)-piperidin-4-yl...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC3CCCCC3C2)S1(=O)=O
Show InChI InChI=1S/C25H38N4O3S/c1-26-25(30)18-28-17-21-8-4-5-9-24(21)29(33(28,31)32)22-12-14-27(15-13-22)23-11-10-19-6-2-3-7-20(19)16-23/h4-5,8-9,19-20,22-23H,2-3,6-7,10-18H2,1H3,(H,26,30)
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311473
PNG
(2-(8-(4-isopropylcyclohexyl)-1-oxo-4-phenyl-2,3,8-...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC(CC2)C(C)C)C1=O |t:6,(32.48,6.39,;30.94,6.4,;30.17,5.06,;30.93,3.73,;28.63,5.07,;27.85,3.74,;28.33,2.27,;27.09,1.36,;27.1,-.17,;25.77,-.94,;25.77,-2.49,;27.1,-3.26,;28.44,-2.48,;28.43,-.93,;25.84,2.27,;25.06,3.61,;23.52,3.6,;22.75,2.26,;23.52,.93,;25.07,.93,;21.21,2.27,;20.44,3.61,;18.91,3.61,;18.13,2.28,;18.9,.94,;20.44,.94,;16.59,2.28,;15.82,3.62,;15.82,.95,;26.31,3.73,;25.4,4.98,)|
Show InChI InChI=1S/C25H36N4O2/c1-18(2)19-9-11-21(12-10-19)28-15-13-25(14-16-28)23(20-7-5-4-6-8-20)27-29(24(25)31)17-22(30)26-3/h4-8,18-19,21H,9-17H2,1-3H3,(H,26,30)
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5.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311509
PNG
(2-(3-(1-(4,4-dimethylcyclohexyl)piperidin-4-yl)-2-...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCC(C)(C)CC2)c1=O
Show InChI InChI=1S/C23H34N4O2/c1-23(2)12-8-17(9-13-23)25-14-10-18(11-15-25)27-20-7-5-4-6-19(20)26(22(27)29)16-21(28)24-3/h4-7,17-18H,8-16H2,1-3H3,(H,24,28)
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5.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311508
PNG
(2-(3-(1-(4-tert-butylcyclohexyl)piperidin-4-yl)-2-...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCC(CC2)C(C)(C)C)c1=O |(11.59,-20.2,;10.05,-20.19,;9.27,-21.51,;10.63,-22.22,;7.73,-21.5,;6.95,-22.83,;5.48,-23.3,;4.15,-22.54,;2.82,-23.31,;2.82,-24.85,;4.15,-25.63,;5.49,-24.85,;6.95,-25.32,;7.73,-26.65,;6.95,-27.98,;7.72,-29.31,;9.26,-29.32,;10.03,-27.98,;9.26,-26.64,;10.02,-30.65,;9.25,-31.97,;10.01,-33.3,;11.55,-33.31,;12.32,-31.98,;11.56,-30.64,;12.31,-34.65,;11.53,-35.98,;13.85,-34.66,;10.82,-35.04,;7.86,-24.07,;9.4,-24.07,)|
Show InChI InChI=1S/C25H38N4O2/c1-25(2,3)18-9-11-19(12-10-18)27-15-13-20(14-16-27)29-22-8-6-5-7-21(22)28(24(29)31)17-23(30)26-4/h5-8,18-20H,9-17H2,1-4H3,(H,26,30)
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5.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311479
PNG
(2-(8-(decahydronaphthalen-2-yl)-1-oxo-4-phenyl-2,3...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC3CCCCC3C2)C1=O |t:6|
Show InChI InChI=1S/C26H36N4O2/c1-27-23(31)18-30-25(32)26(24(28-30)20-8-3-2-4-9-20)13-15-29(16-14-26)22-12-11-19-7-5-6-10-21(19)17-22/h2-4,8-9,19,21-22H,5-7,10-18H2,1H3,(H,27,31)
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5.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311489
PNG
(2-{3-[1-(4-Isopropyl-cyclohexyl)-piperidin-4-yl]-2...)
Show SMILES CNC(=O)CN1c2ccccc2N(C2CCN(CC2)C2CCC(CC2)C(C)C)S1(=O)=O |(3.05,-10.56,;1.51,-10.56,;.74,-11.9,;1.51,-13.23,;-.8,-11.9,;-1.57,-13.23,;-1.24,-14.73,;.1,-15.49,;.11,-17.04,;-1.23,-17.81,;-2.56,-17.04,;-2.56,-15.5,;-3.7,-14.48,;-5.03,-15.26,;-6.36,-14.5,;-7.69,-15.27,;-7.69,-16.81,;-6.35,-17.58,;-5.01,-16.8,;-9.02,-17.59,;-10.35,-16.82,;-11.68,-17.59,;-11.68,-19.13,;-10.35,-19.9,;-9.01,-19.13,;-13.02,-19.89,;-14.35,-19.12,;-13.03,-21.43,;-3.09,-13.08,;-2.7,-11.58,;-4.43,-12.31,)|
Show InChI InChI=1S/C23H36N4O3S/c1-17(2)18-8-10-19(11-9-18)25-14-12-20(13-15-25)27-22-7-5-4-6-21(22)26(31(27,29)30)16-23(28)24-3/h4-7,17-20H,8-16H2,1-3H3,(H,24,28)
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6.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311477
PNG
(2-{3-[1-(Decahydro-naphthalen-2-yl)-piperidin-4-yl...)
Show SMILES CNC(=O)CN1c2ccccc2N(C2CCN(CC2)C2CCC3CCCCC3C2)S1(=O)=O
Show InChI InChI=1S/C24H36N4O3S/c1-25-24(29)17-27-22-8-4-5-9-23(22)28(32(27,30)31)20-12-14-26(15-13-20)21-11-10-18-6-2-3-7-19(18)16-21/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3,(H,25,29)
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7.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311481
PNG
(2-(8-(4-tert-butylcyclohexyl)-1-oxo-4-phenyl-2,3,8...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |t:6,(25.94,-40.59,;24.4,-40.58,;23.63,-41.91,;24.4,-43.25,;22.09,-41.91,;21.32,-43.24,;21.8,-44.7,;20.55,-45.61,;20.56,-47.15,;19.24,-47.92,;19.23,-49.46,;20.57,-50.23,;21.9,-49.46,;21.9,-47.91,;19.3,-44.7,;18.52,-43.37,;16.98,-43.37,;16.21,-44.71,;16.99,-46.05,;18.54,-46.05,;14.67,-44.7,;13.9,-43.37,;12.37,-43.37,;11.6,-44.7,;12.37,-46.03,;13.91,-46.04,;10.06,-44.7,;9.29,-43.36,;9.28,-46.03,;10.46,-43.21,;19.78,-43.24,;18.87,-42,)|
Show InChI InChI=1S/C26H38N4O2/c1-25(2,3)20-10-12-21(13-11-20)29-16-14-26(15-17-29)23(19-8-6-5-7-9-19)28-30(24(26)32)18-22(31)27-4/h5-9,20-21H,10-18H2,1-4H3,(H,27,31)
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7.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311479
PNG
(2-(8-(decahydronaphthalen-2-yl)-1-oxo-4-phenyl-2,3...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC3CCCCC3C2)C1=O |t:6|
Show InChI InChI=1S/C26H36N4O2/c1-27-23(31)18-30-25(32)26(24(28-30)20-8-3-2-4-9-20)13-15-29(16-14-26)22-12-11-19-7-5-6-10-21(19)17-22/h2-4,8-9,19,21-22H,5-7,10-18H2,1H3,(H,27,31)
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7.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378803
PNG
(CHEMBL1223343)
Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(2.87,-2.98,;2.87,-1.44,;1.55,-.68,;.22,-1.45,;-1.11,-.68,;-2.44,-1.45,;-3.78,-.69,;-5.11,-1.46,;-5.1,-3.01,;-6.44,-3.78,;-7.77,-3.01,;-7.77,-1.47,;-9.1,-.7,;-6.44,-.7,;-1.12,.85,;.2,1.63,;1.55,.87,;2.88,1.64,;4.21,.86,;5.54,1.63,;5.54,3.16,;4.21,3.93,;6.87,3.93,;8.21,3.16,;8.21,1.62,;6.87,.85,;6.87,-.69,;4.21,-.68,;5.54,-1.45,)|
Show InChI InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-26-21(27-19)25-10-12-4-2-5-14(24)8-12/h2-9,11H,10,24H2,1H3,(H,25,26,27)
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8n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311512
PNG
(2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydr...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCCCCCCC2)c1=O
Show InChI InChI=1S/C25H38N4O2/c1-26-24(30)19-28-22-13-9-10-14-23(22)29(25(28)31)21-15-17-27(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,26,30)
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311473
PNG
(2-(8-(4-isopropylcyclohexyl)-1-oxo-4-phenyl-2,3,8-...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC(CC2)C(C)C)C1=O |t:6,(32.48,6.39,;30.94,6.4,;30.17,5.06,;30.93,3.73,;28.63,5.07,;27.85,3.74,;28.33,2.27,;27.09,1.36,;27.1,-.17,;25.77,-.94,;25.77,-2.49,;27.1,-3.26,;28.44,-2.48,;28.43,-.93,;25.84,2.27,;25.06,3.61,;23.52,3.6,;22.75,2.26,;23.52,.93,;25.07,.93,;21.21,2.27,;20.44,3.61,;18.91,3.61,;18.13,2.28,;18.9,.94,;20.44,.94,;16.59,2.28,;15.82,3.62,;15.82,.95,;26.31,3.73,;25.4,4.98,)|
Show InChI InChI=1S/C25H36N4O2/c1-18(2)19-9-11-21(12-10-19)28-15-13-25(14-16-28)23(20-7-5-4-6-8-20)27-29(24(25)31)17-22(30)26-3/h4-8,18-19,21H,9-17H2,1-3H3,(H,26,30)
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311472
PNG
(2-{1-[1-(4-Isopropyl-cyclohexyl)-piperidin-4-yl]-2...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC(CC2)C(C)C)S1(=O)=O |(46.18,10.07,;44.85,9.29,;44.85,7.75,;46.18,6.98,;43.52,6.97,;43.52,5.43,;44.84,4.67,;44.85,3.15,;46.19,2.39,;46.19,.84,;44.85,.07,;43.52,.84,;43.52,2.38,;42.2,3.14,;40.87,2.37,;39.53,3.13,;38.21,2.36,;38.2,.82,;39.54,.06,;40.88,.83,;36.87,.06,;35.53,.83,;34.2,.07,;34.2,-1.47,;35.53,-2.24,;36.87,-1.48,;32.86,-2.24,;31.53,-1.46,;32.85,-3.78,;42.2,4.67,;40.7,4.27,;41.42,6,)|
Show InChI InChI=1S/C24H38N4O3S/c1-18(2)19-8-10-21(11-9-19)26-14-12-22(13-15-26)28-23-7-5-4-6-20(23)16-27(32(28,30)31)17-24(29)25-3/h4-7,18-19,21-22H,8-17H2,1-3H3,(H,25,29)
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311478
PNG
(2-{1-[1-(Decahydro-naphthalen-2-yl)-piperidin-4-yl...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC3CCCCC3C2)S1(=O)=O
Show InChI InChI=1S/C25H38N4O3S/c1-26-25(30)18-28-17-21-8-4-5-9-24(21)29(33(28,31)32)22-12-14-27(15-13-22)23-11-10-19-6-2-3-7-20(19)16-23/h4-5,8-9,19-20,22-23H,2-3,6-7,10-18H2,1H3,(H,26,30)
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14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311513
PNG
(2-(3-(1-cyclooctylpiperidin-4-yl)-2-oxo-2,3-dihydr...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCCCCC2)c1=O
Show InChI InChI=1S/C23H34N4O2/c1-24-22(28)17-26-20-11-7-8-12-21(20)27(23(26)29)19-13-15-25(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,24,28)
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15n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311491
PNG
(2-(3-(1-(biphenyl-2-ylmethyl)piperidin-4-yl)-2-oxo...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccccc3-c3ccccc3)CC2)c1=O
Show InChI InChI=1S/C28H30N4O2/c1-29-27(33)20-31-25-13-7-8-14-26(25)32(28(31)34)23-15-17-30(18-16-23)19-22-11-5-6-12-24(22)21-9-3-2-4-10-21/h2-14,23H,15-20H2,1H3,(H,29,33)
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16n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311496
PNG
(2-(3-(1-((4-methoxynaphthalen-1-yl)methyl)piperidi...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc(OC)c4ccccc34)CC2)c1=O
Show InChI InChI=1S/C27H30N4O3/c1-28-26(32)18-30-23-9-5-6-10-24(23)31(27(30)33)20-13-15-29(16-14-20)17-19-11-12-25(34-2)22-8-4-3-7-21(19)22/h3-12,20H,13-18H2,1-2H3,(H,28,32)
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18n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311480
PNG
(CHEMBL1079941 | N-methyl-2-(1-(1-((4-methylnaphtha...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(Cc3ccc(C)c4ccccc34)CC2)C1=O
Show InChI InChI=1S/C28H32N4O2/c1-20-11-12-21(25-9-5-4-8-24(20)25)17-30-15-13-23(14-16-30)32-26-10-6-3-7-22(26)18-31(28(32)34)19-27(33)29-2/h3-12,23H,13-19H2,1-2H3,(H,29,33)
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19n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378810
PNG
(CHEMBL1223482)
Show SMILES Cn1c2nc(NCc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(51.48,-23.91,;51.49,-22.37,;50.16,-21.61,;48.83,-22.38,;47.5,-21.61,;46.17,-22.38,;44.83,-21.62,;43.5,-22.39,;43.51,-23.94,;42.17,-24.72,;40.84,-23.94,;40.84,-22.4,;39.5,-21.63,;38.17,-22.4,;38.17,-23.94,;36.84,-21.63,;36.84,-20.09,;42.17,-21.63,;47.49,-20.08,;48.81,-19.3,;50.16,-20.06,;51.49,-19.29,;52.82,-20.07,;54.16,-19.3,;54.16,-17.77,;52.82,-17,;55.48,-17,;56.83,-17.77,;56.82,-19.31,;55.49,-20.08,;55.49,-21.62,;52.82,-21.61,;54.16,-22.38,)|
Show InChI InChI=1S/C23H20Cl2N6O2/c1-31-21-14(9-16(22(31)33)20-17(24)6-3-7-18(20)25)12-28-23(30-21)27-11-13-4-2-5-15(8-13)29-19(32)10-26/h2-9,12H,10-11,26H2,1H3,(H,29,32)(H,27,28,30)
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20n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378811
PNG
(CHEMBL1223483)
Show SMILES Cn1c2nc(NCc3cccc(c3)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |r,wU:19.19,27.27,22.23,(33.85,-43.02,;33.87,-41.48,;32.57,-40.68,;31.23,-41.44,;29.91,-40.64,;28.59,-41.42,;27.24,-40.66,;25.92,-41.44,;25.93,-42.99,;24.61,-43.76,;23.26,-43.01,;23.25,-41.47,;24.58,-40.69,;21.9,-40.71,;21.88,-39.18,;20.59,-41.5,;20.6,-43.04,;19.28,-43.82,;19.25,-45.36,;18.02,-46.28,;16.55,-45.82,;15.66,-47.08,;16.58,-48.32,;16.6,-49.86,;18.07,-50.31,;18.56,-51.77,;18.96,-49.05,;18.04,-47.82,;29.94,-39.11,;31.27,-38.35,;32.6,-39.14,;33.95,-38.4,;35.27,-39.2,;36.62,-38.46,;36.65,-36.92,;35.33,-36.13,;37.99,-36.18,;39.31,-36.97,;39.29,-38.52,;37.92,-39.26,;37.9,-40.79,;35.24,-40.74,;36.55,-41.54,)|
Show InChI InChI=1S/C31H30Cl2N6O3S/c1-39-28-19(13-20(29(39)41)26-21(32)8-5-9-22(26)33)15-35-30(38-28)34-14-17-6-4-7-18(12-17)24(40)10-2-3-11-25-27-23(16-43-25)36-31(42)37-27/h4-9,12-13,15,23,25,27H,2-3,10-11,14,16H2,1H3,(H,34,35,38)(H2,36,37,42)/t23-,25-,27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311490
PNG
(2-(1-(1-(4-isopropylcyclohexyl)piperidin-4-yl)-2-o...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC(CC2)C(C)C)C1=O |(14.47,8.87,;13.14,8.09,;13.14,6.55,;14.47,5.78,;11.81,5.78,;11.81,4.24,;13.13,3.47,;13.14,1.95,;14.48,1.2,;14.48,-.35,;13.14,-1.13,;11.81,-.35,;11.81,1.19,;10.49,1.94,;9.16,1.17,;7.82,1.94,;6.5,1.17,;6.49,-.37,;7.83,-1.14,;9.17,-.37,;5.16,-1.14,;3.82,-.36,;2.49,-1.13,;2.49,-2.67,;3.82,-3.44,;5.16,-2.67,;1.15,-3.43,;-.18,-2.66,;1.14,-4.97,;10.49,3.47,;9.15,4.24,)|
Show InChI InChI=1S/C25H38N4O2/c1-18(2)19-8-10-21(11-9-19)27-14-12-22(13-15-27)29-23-7-5-4-6-20(23)16-28(25(29)31)17-24(30)26-3/h4-7,18-19,21-22H,8-17H2,1-3H3,(H,26,30)
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311490
PNG
(2-(1-(1-(4-isopropylcyclohexyl)piperidin-4-yl)-2-o...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(CC2)C2CCC(CC2)C(C)C)C1=O |(14.47,8.87,;13.14,8.09,;13.14,6.55,;14.47,5.78,;11.81,5.78,;11.81,4.24,;13.13,3.47,;13.14,1.95,;14.48,1.2,;14.48,-.35,;13.14,-1.13,;11.81,-.35,;11.81,1.19,;10.49,1.94,;9.16,1.17,;7.82,1.94,;6.5,1.17,;6.49,-.37,;7.83,-1.14,;9.17,-.37,;5.16,-1.14,;3.82,-.36,;2.49,-1.13,;2.49,-2.67,;3.82,-3.44,;5.16,-2.67,;1.15,-3.43,;-.18,-2.66,;1.14,-4.97,;10.49,3.47,;9.15,4.24,)|
Show InChI InChI=1S/C25H38N4O2/c1-18(2)19-8-10-21(11-9-19)27-14-12-22(13-15-27)29-23-7-5-4-6-20(23)16-28(25(29)31)17-24(30)26-3/h4-7,18-19,21-22H,8-17H2,1-3H3,(H,26,30)
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311480
PNG
(CHEMBL1079941 | N-methyl-2-(1-(1-((4-methylnaphtha...)
Show SMILES CNC(=O)CN1Cc2ccccc2N(C2CCN(Cc3ccc(C)c4ccccc34)CC2)C1=O
Show InChI InChI=1S/C28H32N4O2/c1-20-11-12-21(25-9-5-4-8-24(20)25)17-30-15-13-23(14-16-30)32-26-10-6-3-7-22(26)18-31(28(32)34)19-27(33)29-2/h3-12,23H,13-19H2,1-2H3,(H,29,33)
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22n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311488
PNG
(2-(1'-cyclodecyl-2-oxospiro[benzo[d][1,3]oxazine-4...)
Show SMILES CNC(=O)CN1C(=O)OC2(CCN(CC2)C2CCCCCCCCC2)c2ccccc12
Show InChI InChI=1S/C25H37N3O3/c1-26-23(29)19-28-22-14-10-9-13-21(22)25(31-24(28)30)15-17-27(18-16-25)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20H,2-8,11-12,15-19H2,1H3,(H,26,29)
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27n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311488
PNG
(2-(1'-cyclodecyl-2-oxospiro[benzo[d][1,3]oxazine-4...)
Show SMILES CNC(=O)CN1C(=O)OC2(CCN(CC2)C2CCCCCCCCC2)c2ccccc12
Show InChI InChI=1S/C25H37N3O3/c1-26-23(29)19-28-22-14-10-9-13-21(22)25(31-24(28)30)15-17-27(18-16-25)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20H,2-8,11-12,15-19H2,1H3,(H,26,29)
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28n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311498
PNG
(CHEMBL1080507 | N-methyl-2-(3-(1-(naphthalen-1-ylm...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3cccc4ccccc34)CC2)c1=O
Show InChI InChI=1S/C26H28N4O2/c1-27-25(31)18-29-23-11-4-5-12-24(23)30(26(29)32)21-13-15-28(16-14-21)17-20-9-6-8-19-7-2-3-10-22(19)20/h2-12,21H,13-18H2,1H3,(H,27,31)
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29n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311476
PNG
(2-(3-(1-((1r,4r)-4-isopropylcyclohexyl)piperidin-4...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@H]2CC[C@@H](CC2)C(C)C)c1=O |r,wU:22.27,wD:19.20,(8.4,-11.09,;6.86,-11.09,;6.09,-12.42,;6.86,-13.76,;4.55,-12.43,;3.78,-13.76,;4.11,-15.26,;5.45,-16.02,;5.46,-17.57,;4.12,-18.34,;2.79,-17.57,;2.79,-16.03,;1.64,-15.01,;.32,-15.79,;-1.02,-15.03,;-2.34,-15.8,;-2.34,-17.34,;-1,-18.11,;.34,-17.33,;-3.67,-18.12,;-5.01,-17.35,;-6.33,-18.12,;-6.34,-19.66,;-5,-20.43,;-3.66,-19.66,;-7.67,-20.43,;-9,-19.66,;-7.67,-21.97,;2.26,-13.61,;1.48,-12.28,)|
Show InChI InChI=1S/C24H36N4O2/c1-17(2)18-8-10-19(11-9-18)26-14-12-20(13-15-26)28-22-7-5-4-6-21(22)27(24(28)30)16-23(29)25-3/h4-7,17-20H,8-16H2,1-3H3,(H,25,29)/t18-,19-
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30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311476
PNG
(2-(3-(1-((1r,4r)-4-isopropylcyclohexyl)piperidin-4...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)[C@H]2CC[C@@H](CC2)C(C)C)c1=O |r,wU:22.27,wD:19.20,(8.4,-11.09,;6.86,-11.09,;6.09,-12.42,;6.86,-13.76,;4.55,-12.43,;3.78,-13.76,;4.11,-15.26,;5.45,-16.02,;5.46,-17.57,;4.12,-18.34,;2.79,-17.57,;2.79,-16.03,;1.64,-15.01,;.32,-15.79,;-1.02,-15.03,;-2.34,-15.8,;-2.34,-17.34,;-1,-18.11,;.34,-17.33,;-3.67,-18.12,;-5.01,-17.35,;-6.33,-18.12,;-6.34,-19.66,;-5,-20.43,;-3.66,-19.66,;-7.67,-20.43,;-9,-19.66,;-7.67,-21.97,;2.26,-13.61,;1.48,-12.28,)|
Show InChI InChI=1S/C24H36N4O2/c1-17(2)18-8-10-19(11-9-18)26-14-12-20(13-15-26)28-22-7-5-4-6-21(22)27(24(28)30)16-23(29)25-3/h4-7,17-20H,8-16H2,1-3H3,(H,25,29)/t18-,19-
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31n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311511
PNG
(CHEMBL1088171 | N-methyl-2-(2-oxo-3-(1-(spiro[5.5]...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCC3(CCCCC3)C2)c1=O
Show InChI InChI=1S/C26H38N4O2/c1-27-24(31)19-29-22-9-3-4-10-23(22)30(25(29)32)20-11-16-28(17-12-20)21-8-7-15-26(18-21)13-5-2-6-14-26/h3-4,9-10,20-21H,2,5-8,11-19H2,1H3,(H,27,31)
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34n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311514
PNG
(2-(3-(1-cycloheptylpiperidin-4-yl)-2-oxo-2,3-dihyd...)
Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCCCC2)c1=O
Show InChI InChI=1S/C22H32N4O2/c1-23-21(27)16-25-19-10-6-7-11-20(19)26(22(25)28)18-12-14-24(15-13-18)17-8-4-2-3-5-9-17/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3,(H,23,27)
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35n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378807
PNG
(CHEMBL1223412)
Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2ccccc2Br)c1=O
Show InChI InChI=1S/C21H18BrN5O/c1-27-19-14(10-17(20(27)28)16-7-2-3-8-18(16)22)12-25-21(26-19)24-11-13-5-4-6-15(23)9-13/h2-10,12H,11,23H2,1H3,(H,24,25,26)
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40n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50378806
PNG
(CHEMBL1223411)
Show SMILES Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2c(F)cccc2F)c1=O |(4.09,-13.59,;4.09,-12.05,;2.77,-11.29,;1.44,-12.06,;.11,-11.29,;-1.22,-12.06,;-2.56,-11.3,;-3.89,-12.07,;-3.88,-13.62,;-5.22,-14.39,;-6.55,-13.62,;-6.55,-12.08,;-7.88,-11.31,;-5.22,-11.31,;.1,-9.76,;1.42,-8.98,;2.77,-9.74,;4.1,-8.97,;5.43,-9.75,;6.76,-8.98,;6.76,-7.45,;5.43,-6.68,;8.09,-6.68,;9.43,-7.45,;9.43,-8.99,;8.09,-9.76,;8.09,-11.3,;5.43,-11.29,;6.76,-12.06,)|
Show InChI InChI=1S/C21H17F2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-26-21(27-19)25-10-12-4-2-5-14(24)8-12/h2-9,11H,10,24H2,1H3,(H,25,26,27)
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40n/an/an/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Abl after 30 mins


Bioorg Med Chem 18: 6316-21 (2010)


Article DOI: 10.1016/j.bmc.2010.07.021
BindingDB Entry DOI: 10.7270/Q2CZ384X
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50311481
PNG
(2-(8-(4-tert-butylcyclohexyl)-1-oxo-4-phenyl-2,3,8...)
Show SMILES CNC(=O)CN1N=C(c2ccccc2)C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |t:6,(25.94,-40.59,;24.4,-40.58,;23.63,-41.91,;24.4,-43.25,;22.09,-41.91,;21.32,-43.24,;21.8,-44.7,;20.55,-45.61,;20.56,-47.15,;19.24,-47.92,;19.23,-49.46,;20.57,-50.23,;21.9,-49.46,;21.9,-47.91,;19.3,-44.7,;18.52,-43.37,;16.98,-43.37,;16.21,-44.71,;16.99,-46.05,;18.54,-46.05,;14.67,-44.7,;13.9,-43.37,;12.37,-43.37,;11.6,-44.7,;12.37,-46.03,;13.91,-46.04,;10.06,-44.7,;9.29,-43.36,;9.28,-46.03,;10.46,-43.21,;19.78,-43.24,;18.87,-42,)|
Show InChI InChI=1S/C26H38N4O2/c1-25(2,3)20-10-12-21(13-11-20)29-16-14-26(15-17-29)23(19-8-6-5-7-9-19)28-30(24(26)32)18-22(31)27-4/h5-9,20-21H,10-18H2,1-4H3,(H,27,31)
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44n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6441-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.028
BindingDB Entry DOI: 10.7270/Q21J99W7
More data for this
Ligand-Target Pair
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