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Compile Data Set for Download or QSAR

Found 2074 hits with Last Name = 'xu' and Initial = 'g'   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007102
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 |THB:16:15:1:10.4.3|
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16-,18+,19-/m0/s1
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0.0730n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50007102
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 |THB:16:15:1:10.4.3|
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16-,18+,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123995
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1ccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |TLB:20:19:13:24.10.11,25:24:13:19.17.18|
Show InChI InChI=1S/C25H32N2O/c1-17-24-14-19-6-7-21(26-20-8-10-22(28-3)11-9-20)15-23(19)25(17,2)12-13-27(24)16-18-4-5-18/h6-11,15,17-18,24,26H,4-5,12-14,16H2,1-3H3/t17-,24?,25-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377618
PNG
(CHEMBL254353)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]-c2cccc3cccnc23)ccc1C#N
Show InChI InChI=1S/C22H22FN7O2/c23-20-17(11-19(31)27-9-10-32-30-22(25)26)15(12-24)6-7-18(20)29-13-16-4-1-3-14-5-2-8-28-21(14)16/h1-8,29H,9-11,13H2,(H,27,31)(H4,25,26,30)
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0.380n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123995
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1ccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |TLB:20:19:13:24.10.11,25:24:13:19.17.18|
Show InChI InChI=1S/C25H32N2O/c1-17-24-14-19-6-7-21(26-20-8-10-22(28-3)11-9-20)15-23(19)25(17,2)12-13-27(24)16-18-4-5-18/h6-11,15,17-18,24,26H,4-5,12-14,16H2,1-3H3/t17-,24?,25-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123997
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3,15:16:1:21.19.20|
Show InChI InChI=1S/C23H29N3/c1-16-22-12-18-7-8-19(25-20-4-3-10-24-14-20)13-21(18)23(16,2)9-11-26(22)15-17-5-6-17/h3-4,7-8,10,13-14,16-17,22,25H,5-6,9,11-12,15H2,1-2H3/t16-,22?,23-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50085020
PNG
(((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,...)
Show SMILES [H][C@]12Cc3ccc(Nc4ccccc4)cc3[C@@](C)(CCN1CC1CC1)[C@H]2C |THB:21:20:25:15.3.2,14:15:25:20.18.19|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23?,24-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123988
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4ccc(C)cc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-17-4-9-21(10-5-17)26-22-11-8-20-14-24-18(2)25(3,23(20)15-22)12-13-27(24)16-19-6-7-19/h4-5,8-11,15,18-19,24,26H,6-7,12-14,16H2,1-3H3/t18-,24?,25-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377625
PNG
(CHEMBL254557)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(Cl)cn2)ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O2/c20-12-2-4-15(28-9-12)19(22,23)10-29-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-32-30-18(25)26/h1-4,9,29H,5-7,10H2,(H,27,31)(H4,25,26,30)
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0.570n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123997
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3,15:16:1:21.19.20|
Show InChI InChI=1S/C23H29N3/c1-16-22-12-18-7-8-19(25-20-4-3-10-24-14-20)13-21(18)23(16,2)9-11-26(22)15-17-5-6-17/h3-4,7-8,10,13-14,16-17,22,25H,5-6,9,11-12,15H2,1-2H3/t16-,22?,23-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377615
PNG
(CHEMBL254962)
Show SMILES CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(N)=N)c1F
Show InChI InChI=1S/C21H23F3N6O4S/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30)
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0.650n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377623
PNG
(CHEMBL254759)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H5,25,26,27,29,31)
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0.660n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377611
PNG
(CHEMBL258018)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C23H21F3N6O/c1-14-16(6-8-20(28)32-14)12-30-21(33)10-17-15(11-27)5-7-18(22(17)24)31-13-23(25,26)19-4-2-3-9-29-19/h2-9,31H,10,12-13H2,1H3,(H2,28,32)(H,30,33)
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0.770n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377619
PNG
(CHEMBL402758)
Show SMILES [#6]-c1cccc(n1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-3-2-4-16(29-12)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-32-30-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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0.790n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50124002
PNG
(8-Amino-3-cyclopropylmethyl-6,11-dimethyl-3,4,5,6-...)
Show SMILES C[C@H]1C2N(CC3CC3)CC[C@]1(C)c1cc(N)ccc1C2=O |TLB:4:3:19.12.18:1,13:12:1:3.9.8,THB:20:19:1:3.9.8|
Show InChI InChI=1S/C18H24N2O/c1-11-16-17(21)14-6-5-13(19)9-15(14)18(11,2)7-8-20(16)10-12-3-4-12/h5-6,9,11-12,16H,3-4,7-8,10,19H2,1-2H3/t11-,16?,18-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123988
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4ccc(C)cc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-17-4-9-21(10-5-17)26-22-11-8-20-14-24-18(2)25(3,23(20)15-22)12-13-27(24)16-19-6-7-19/h4-5,8-11,15,18-19,24,26H,6-7,12-14,16H2,1-3H3/t18-,24?,25-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123985
PNG
(3-Cyclopropylmethyl-8-hydroxy-6,11-dimethyl-3,4,5,...)
Show SMILES C[C@H]1C2N(CC3CC3)CC[C@]1(C)c1cc(O)ccc1C2=O |TLB:4:3:19.12.18:1,13:12:1:3.9.8,THB:20:19:1:3.9.8|
Show InChI InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16?,18-/m0/s1
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1n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Adenosine deaminase 3 (SanADA3)


(Streptomyces antibioticus)
BDBM223291
PNG
(Pentostatin (PTN))
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CN=CNc12 |c:16|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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1 -52.2n/an/an/an/an/a7.230



Wuhan University



Assay Description
For the ADA activity assay, a reaction comprising 50 mM potassium phosphate buffer (pH 7.2), 0.1 mM Ara-A or adenosine, and 20 mg ADA was conducted a...


Cell Chem Biol 24: 171-181 (2017)


Article DOI: 10.1016/j.chembiol.2016.12.012
BindingDB Entry DOI: 10.7270/Q2RF5SXF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123993
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1cccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)c1 |TLB:21:20:14:25.11.12,26:25:14:20.18.19|
Show InChI InChI=1S/C25H32N2O/c1-17-24-13-19-9-10-21(26-20-5-4-6-22(14-20)28-3)15-23(19)25(17,2)11-12-27(24)16-18-7-8-18/h4-6,9-10,14-15,17-18,24,26H,7-8,11-13,16H2,1-3H3/t17-,24?,25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123994
PNG
(8-Amino-3-cyclopropylmethyl-6-ethyl-11-methyl-3,4,...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(N)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H26N2O/c1-3-19-8-9-21(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(20)10-16(15)19/h6-7,10,12-13,17H,3-5,8-9,11,20H2,1-2H3/t12-,17?,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50092176
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17+,18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377620
PNG
(CHEMBL254784)
Show SMILES [#6]-c1ccc(nc1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-2-5-16(28-10-12)20(22,23)11-29-15-4-3-13(9-24)14(18(15)21)8-17(31)27-6-7-32-30-19(25)26/h2-5,10,29H,6-8,11H2,1H3,(H,27,31)(H4,25,26,30)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50085024
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3,9:10:1:15.13.14|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17?,18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377622
PNG
(CHEMBL257543)
Show SMILES NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085020
PNG
(((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,...)
Show SMILES [H][C@]12Cc3ccc(Nc4ccccc4)cc3[C@@](C)(CCN1CC1CC1)[C@H]2C |THB:21:20:25:15.3.2,14:15:25:20.18.19|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23?,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377614
PNG
(CHEMBL401655)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H20F3N7O3/c20-17-13(9-16(30)26-6-8-32-28-18(24)25)12(10-23)4-5-14(17)27-11-19(21,22)15-3-1-2-7-29(15)31/h1-5,7,27H,6,8-9,11H2,(H5,24,25,26,28,30)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377617
PNG
(CHEMBL403359)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2cccc(Cl)c2)ccc1C#N
Show InChI InChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377624
PNG
(CHEMBL403310)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(F)c(F)c2)ccc1C#N
Show InChI InChI=1S/C20H19F5N6O2/c21-14-3-2-12(7-15(14)22)20(24,25)10-30-16-4-1-11(9-26)13(18(16)23)8-17(32)29-5-6-33-31-19(27)28/h1-4,7,30H,5-6,8,10H2,(H,29,32)(H4,27,28,31)
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1.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123993
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1cccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)c1 |TLB:21:20:14:25.11.12,26:25:14:20.18.19|
Show InChI InChI=1S/C25H32N2O/c1-17-24-13-19-9-10-21(26-20-5-4-6-22(14-20)28-3)15-23(19)25(17,2)11-12-27(24)16-18-7-8-18/h4-6,9-10,14-15,17-18,24,26H,7-8,11-13,16H2,1-3H3/t17-,24?,25-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50092176
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17+,18-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085024
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3,9:10:1:15.13.14|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17?,18-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50124007
PNG
(CHEMBL2368318 | [6,11-Dimethyl-3-(tetrahydro-furan...)
Show SMILES [H][C@@]1(CN2CC[C@@]3(C)[C@@H](C)[C@@]2([H])Cc2ccc(Nc4ccccc4)cc32)CCCO1 |TLB:2:3:8:25.13.12,THB:24:25:8:3.5.4|
Show InChI InChI=1S/C25H32N2O/c1-18-24-15-19-10-11-21(26-20-7-4-3-5-8-20)16-23(19)25(18,2)12-13-27(24)17-22-9-6-14-28-22/h3-5,7-8,10-11,16,18,22,24,26H,6,9,12-15,17H2,1-2H3/t18-,22-,24+,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
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