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Compile Data Set for Download or QSAR

Found 3990 hits with Last Name = 'lu' and Initial = 'x'   
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
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1
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0.0550n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039604
PNG
((+)-1''-(3-Iodo-benzyl)-4-phenyl-[1,3'']bipiperidi...)
Show SMILES O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50258880
PNG
(8-(dio-tolylmethyl)-3-phenyl-8-azabicyclo[3.2.1]oc...)
Show SMILES Cc1ccccc1C(N1C2CCC1CC(O)(C2)c1ccccc1)c1ccccc1C |THB:15:14:8:10.11|
Show InChI InChI=1S/C28H31NO/c1-20-10-6-8-14-25(20)27(26-15-9-7-11-21(26)2)29-23-16-17-24(29)19-28(30,18-23)22-12-4-3-5-13-22/h3-15,23-24,27,30H,16-19H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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0.470n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351964
PNG
(CHEMBL1822386)
Show SMILES O[C@H]1CN(Cc2ccc(F)cc2)CC[C@@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H28F2N2O2/c25-20-5-1-17(2-6-20)15-27-12-11-22(23(29)16-27)28-13-9-19(10-14-28)24(30)18-3-7-21(26)8-4-18/h1-8,19,22-23,29H,9-16H2/t22-,23-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50364921
PNG
(CHEMBL1950329)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1
Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
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0.560n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 22: 1619-24 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
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0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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0.900n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Insulin-like growth factor binding protein 4


(Homo sapiens (Human))
BDBM50106431
PNG
(1-(3,4-Dihydroxy-benzoyl)-6,7-dihydroxy-isoquinoli...)
Show SMILES OC(=O)c1cc2cc(O)c(O)cc2c(n1)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Insulin-like growth factor binding protein 4


J Med Chem 44: 4001-10 (2001)


BindingDB Entry DOI: 10.7270/Q2F18Z12
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244317
PNG
(2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O2/c1-4-29(5-2)27(31)22-13-16-25-24(18-22)28-26(30(25)19-21-9-7-8-10-21)17-20-11-14-23(15-12-20)32-6-3/h11-16,18,21H,4-10,17,19H2,1-3H3
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1n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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1.01n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351966
PNG
(CHEMBL1822388)
Show SMILES O[C@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H29FN2O2/c25-21-8-6-19(7-9-21)24(29)20-10-14-27(15-11-20)22-12-13-26(17-23(22)28)16-18-4-2-1-3-5-18/h1-9,20,22-23,28H,10-17H2/t22-,23-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244316
PNG
(2-(4-ethoxybenzyl)-1-(cyclobutylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H33N3O2/c1-4-28(5-2)26(30)21-12-15-24-23(17-21)27-25(29(24)18-20-8-7-9-20)16-19-10-13-22(14-11-19)31-6-3/h10-15,17,20H,4-9,16,18H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259236
PNG
(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicycl...)
Show SMILES NC(=O)C1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1 |TLB:1:3:10:6.7|
Show InChI InChI=1S/C27H26Cl2N2O/c28-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)29)31-19-14-15-20(31)17-27(16-19,26(30)32)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17H2,(H2,30,32)
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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 [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259056
PNG
(8-((2-chloro-4-methylphenyl)(2-chlorophenyl)methyl...)
Show SMILES Cc1ccc(C(N2C3CCC2CC(O)(C3)C2CCCC2)c2ccccc2Cl)c(Cl)c1 |THB:13:12:6:8.9|
Show InChI InChI=1S/C26H31Cl2NO/c1-17-10-13-22(24(28)14-17)25(21-8-4-5-9-23(21)27)29-19-11-12-20(29)16-26(30,15-19)18-6-2-3-7-18/h4-5,8-10,13-14,18-20,25,30H,2-3,6-7,11-12,15-16H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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1.92n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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US Patent
1.93n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259239
PNG
(1-(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabic...)
Show SMILES CNC(=O)NC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1 |TLB:4:5:12:8.9|
Show InChI InChI=1S/C28H29Cl2N3O/c1-31-27(34)32-28(19-9-3-2-4-10-19)17-20-15-16-21(18-28)33(20)26(22-11-5-7-13-24(22)29)23-12-6-8-14-25(23)30/h2-14,20-21,26H,15-18H2,1H3,(H2,31,32,34)
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Insulin-like growth factor binding protein 2


(Homo sapiens (Human))
BDBM50106431
PNG
(1-(3,4-Dihydroxy-benzoyl)-6,7-dihydroxy-isoquinoli...)
Show SMILES OC(=O)c1cc2cc(O)c(O)cc2c(n1)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)
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2.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against insulin-like growth factor binding protein 2


J Med Chem 44: 4001-10 (2001)


BindingDB Entry DOI: 10.7270/Q2F18Z12
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50258878
PNG
(8-benzhydryl-3-phenyl-8-azabicyclo[3.2.1]octan-3-o...)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1)c1ccccc1)c1ccccc1 |TLB:0:1:8:4.5|
Show InChI InChI=1S/C26H27NO/c28-26(22-14-8-3-9-15-22)18-23-16-17-24(19-26)27(23)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23-25,28H,16-19H2
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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 [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351968
PNG
(CHEMBL1822390)
Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1O |r|
Show InChI InChI=1S/C25H31FN2O3/c1-31-22-8-4-19(5-9-22)25(30)20-10-14-28(15-11-20)23-12-13-27(17-24(23)29)16-18-2-6-21(26)7-3-18/h2-9,20,23-24,29H,10-17H2,1H3/t23-,24-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259053
PNG
(8-((2-chloro-4-methylphenyl)(2-chlorophenyl)methyl...)
Show SMILES Cc1ccc(C(N2C3CCC2CC(O)(C3)c2cccc(F)c2)c2ccccc2Cl)c(Cl)c1 |THB:13:12:6:8.9|
Show InChI InChI=1S/C27H26Cl2FNO/c1-17-9-12-23(25(29)13-17)26(22-7-2-3-8-24(22)28)31-20-10-11-21(31)16-27(32,15-20)18-5-4-6-19(30)14-18/h2-9,12-14,20-21,26,32H,10-11,15-16H2,1H3
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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 [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244060
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dipro...)
Show SMILES CCCN(CCC)C(=O)c1ccc2n(CC3CC3)c(Cc3ccc(OCC)cc3)nc2c1
Show InChI InChI=1S/C27H35N3O2/c1-4-15-29(16-5-2)27(31)22-11-14-25-24(18-22)28-26(30(25)19-21-7-8-21)17-20-9-12-23(13-10-20)32-6-3/h9-14,18,21H,4-8,15-17,19H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244319
PNG
(1-adamantan-1-ylmethyl-2-(4-ethoxy-benzyl)-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC23CC4CC(CC(C4)C2)C3)C(=O)N(CC)CC)cc1 |THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18|
Show InChI InChI=1S/C32H41N3O2/c1-4-34(5-2)31(36)26-9-12-29-28(17-26)33-30(16-22-7-10-27(11-8-22)37-6-3)35(29)21-32-18-23-13-24(19-32)15-25(14-23)20-32/h7-12,17,23-25H,4-6,13-16,18-21H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
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US Patent
2.87n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
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2.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259193
PNG
(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicycl...)
Show SMILES OC(=O)C1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1 |TLB:1:3:10:6.7|
Show InChI InChI=1S/C27H25Cl2NO2/c28-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)29)30-19-14-15-20(30)17-27(16-19,26(31)32)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17H2,(H,31,32)
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50173826
PNG
(1-[(S)-2-Amino-3-(3-methyl-3H-imidazol-4-yl)-propi...)
Show SMILES Cn1cncc1C[C@H](N)C(=O)N1[C@@H](CCC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H2,25,34)(H,26,28)(H,29,35)/t15-,16-,17-,18-/m0/s1
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3n/an/an/an/an/an/a7.4n/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degee C for 1 hr at pH 7.4 us...


J Med Chem 48: 6162-5 (2005)


Article DOI: 10.1021/jm0505462
BindingDB Entry DOI: 10.7270/Q2PK0FQG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50364921
PNG
(CHEMBL1950329)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1
Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
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3n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 1619-24 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259013
PNG
(8-(bis(2-chlorophenyl)methyl)-3-(pyridin-3-yl)-8-a...)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1cccnc1 |TLB:0:1:8:4.5|
Show InChI InChI=1S/C25H24Cl2N2O/c26-22-9-3-1-7-20(22)24(21-8-2-4-10-23(21)27)29-18-11-12-19(29)15-25(30,14-18)17-6-5-13-28-16-17/h1-10,13,16,18-19,24,30H,11-12,14-15H2
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259103
PNG
(8-((2-chloro-4-methylphenyl)(2-chlorophenyl)methyl...)
Show SMILES Cc1ccc(C(N2C3CCC2CC(O)(C3)C2=NCCCN2)c2ccccc2Cl)c(Cl)c1 |t:17,THB:13:12:6:8.9|
Show InChI InChI=1S/C25H29Cl2N3O/c1-16-7-10-20(22(27)13-16)23(19-5-2-3-6-21(19)26)30-17-8-9-18(30)15-25(31,14-17)24-28-11-4-12-29-24/h2-3,5-7,10,13,17-18,23,31H,4,8-9,11-12,14-15H2,1H3,(H,28,29)
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50196446
PNG
(CHEMBL224730 | [N tau(1)-Me-His]-TRH)
Show SMILES C[n+]1c[nH]cc1C[C@H](N)C(=O)N1[C@@H](CCC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H4,25,26,28,29,34,35)/p+1/t15-,16-,17-,18-/m0/s1
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3n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1


Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
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3.17n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent




US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50196451
PNG
((2S)-1-{(2S)-3-(1-methyl-1H-4-imidazolyl)-2-[(2S)-...)
Show SMILES Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C18H26N6O4/c1-23-9-11(20-10-23)8-13(18(28)24-7-3-5-14(24)16(19)26)22-17(27)12-4-2-6-15(25)21-12/h9-10,12-14H,2-8H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t12-,13-,14-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1


Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM3033
PNG
(3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0...)
Show SMILES Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
Show InChI InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
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3.40n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50258881
PNG
(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicycl...)
Show SMILES OC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1 |TLB:0:1:8:4.5|
Show InChI InChI=1S/C26H25Cl2NO/c27-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)28)29-19-14-15-20(29)17-26(30,16-19)18-8-2-1-3-9-18/h1-13,19-20,25,30H,14-17H2
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3.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259101
PNG
(3-(8-((2-chloro-4-methylphenyl)(2-chlorophenyl)met...)
Show SMILES Cc1ccc(C(N2C3CCC2CC(O)(C3)C2CCNC2=O)c2ccccc2Cl)c(Cl)c1 |THB:13:12:6:8.9|
Show InChI InChI=1S/C25H28Cl2N2O2/c1-15-6-9-19(22(27)12-15)23(18-4-2-3-5-21(18)26)29-16-7-8-17(29)14-25(31,13-16)20-10-11-28-24(20)30/h2-6,9,12,16-17,20,23,31H,7-8,10-11,13-14H2,1H3,(H,28,30)
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3.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244318
PNG
(2-(4-ethoxybenzyl)-1-(cyclohexylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
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3.70n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243706
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-p...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCOCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3
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3.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244140
PNG
(CHEMBL517283 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)CC(C)C)cc1
Show InChI InChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351965
PNG
(CHEMBL1822387)
Show SMILES COc1ccc(CN2CC[C@@H]([C@@H](O)C2)N2CCC(CC2)C(=O)c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H31FN2O3/c1-31-22-8-2-18(3-9-22)16-27-13-12-23(24(29)17-27)28-14-10-20(11-15-28)25(30)19-4-6-21(26)7-5-19/h2-9,20,23-24,29H,10-17H2,1H3/t23-,24-/m0/s1
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4n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244214
PNG
(CHEMBL458142 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50259238
PNG
(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicycl...)
Show SMILES NC1(CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1 |TLB:0:1:8:4.5|
Show InChI InChI=1S/C26H26Cl2N2/c27-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)28)30-19-14-15-20(30)17-26(29,16-19)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17,29H2
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244277
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C25H31N3O2/c1-4-27(5-2)25(29)20-11-14-23-22(16-20)26-24(28(23)17-19-7-8-19)15-18-9-12-21(13-10-18)30-6-3/h9-14,16,19H,4-8,15,17H2,1-3H3
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4.10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351970
PNG
(CHEMBL1822392)
Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2ccccc2)C[C@@H]1O |r|
Show InChI InChI=1S/C25H32N2O3/c1-30-22-9-7-20(8-10-22)25(29)21-11-15-27(16-12-21)23-13-14-26(18-24(23)28)17-19-5-3-2-4-6-19/h2-10,21,23-24,28H,11-18H2,1H3/t23-,24-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
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