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Compile Data Set for Download or QSAR

Found 247 hits with Last Name = 'brown' and Initial = 'sj'   
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


(Homo sapiens (Human))
BDBM50531908
PNG
(Btrx-335140 | CYM-53093 | US10676469, Compound 142...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(-c3nc(C)no3)c(C)c2c1
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
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1.5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOR


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50531908
PNG
(Btrx-335140 | CYM-53093 | US10676469, Compound 142...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(-c3nc(C)no3)c(C)c2c1
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
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450n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MOR


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185681
PNG
((R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methyls...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531921
PNG
(CHEMBL4544914 | US10676469, Compound 148 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r|
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531915
PNG
(CHEMBL4440683 | US10676469, Compound 144 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r|
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531910
PNG
(CHEMBL4576339)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@H]3CCCC[C@@H]3O)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C25H33N5O2/c1-3-17-8-9-21-18(14-17)15-20(25-26-16(2)29-32-25)24(28-21)30-12-10-19(11-13-30)27-22-6-4-5-7-23(22)31/h8-9,14-15,19,22-23,27,31H,3-7,10-13H2,1-2H3/t22-,23-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185673
PNG
((S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccccc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3/t31-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531909
PNG
(CHEMBL4523014)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@@H](C)C(C)C)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C24H33N5O/c1-6-18-7-8-22-19(13-18)14-21(24-26-17(5)28-30-24)23(27-22)29-11-9-20(10-12-29)25-16(4)15(2)3/h7-8,13-16,20,25H,6,9-12H2,1-5H3/t16-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531911
PNG
(CHEMBL4459625)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C24H31N5O2/c1-3-17-6-7-22-18(13-17)14-21(24-25-16(2)28-31-24)23(27-22)29-10-8-19(9-11-29)26-20-5-4-12-30-15-20/h6-7,13-14,19-20,26H,3-5,8-12,15H2,1-2H3/t20-/m1/s1
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n/an/a 0.770n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531916
PNG
(CHEMBL4456582 | US10676469, Compound 145 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCOC3)c(-c3nc(C)no3)c(C)c2c1 |r|
Show InChI InChI=1S/C24H30FN5O2/c1-4-16-11-19-14(2)21(24-26-15(3)29-32-24)23(28-22(19)20(25)12-16)30-8-5-17(6-9-30)27-18-7-10-31-13-18/h11-12,17-18,27H,4-10,13H2,1-3H3/t18-/m1/s1
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n/an/a 0.780n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531908
PNG
(Btrx-335140 | CYM-53093 | US10676469, Compound 142...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(-c3nc(C)no3)c(C)c2c1
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
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n/an/a 0.800n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531919
PNG
(CHEMBL4549826 | US10676469, Compound 146 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@H]3CCOC3)c(-c3nc(C)no3)c(C)c2c1 |r|
Show InChI InChI=1S/C24H30FN5O2/c1-4-16-11-19-14(2)21(24-26-15(3)29-32-24)23(28-22(19)20(25)12-16)30-8-5-17(6-9-30)27-18-7-10-31-13-18/h11-12,17-18,27H,4-10,13H2,1-3H3/t18-/m0/s1
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n/an/a 0.880n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50531908
PNG
(Btrx-335140 | CYM-53093 | US10676469, Compound 142...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(-c3nc(C)no3)c(C)c2c1
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
PDB
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at 10 uM by Qpatch clamp assay


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185670
PNG
((R)-N-(1-(3-(3-chlorophenyl)-3-(4-(methylsulfonyl)...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39ClN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185667
PNG
((R)-N-(1-(3-(3-chloro-5-fluorophenyl)-3-(4-(methyl...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38ClFN2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531907
PNG
(CHEMBL4583245 | US10676469, Compound 141 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C24H30FN5O2/c1-3-16-11-17-13-20(24-26-15(2)29-32-24)23(28-22(17)21(25)12-16)30-8-6-18(7-9-30)27-19-5-4-10-31-14-19/h11-13,18-19,27H,3-10,14H2,1-2H3/t19-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156575
PNG
(US10118915, Compound 355 | US9682966, 355)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NCC(C)C)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C23H31N5O/c1-5-17-6-7-21-18(12-17)13-20(23-25-16(4)27-29-23)22(26-21)28-10-8-19(9-11-28)24-14-15(2)3/h6-7,12-13,15,19,24H,5,8-11,14H2,1-4H3
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n/an/a 1.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156541
PNG
(US10118915, Compound 324 | US9682966, 324)
Show SMILES CC(C)CNC1CCN(CC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1S/C22H29N5O/c1-14(2)13-23-18-7-9-27(10-8-18)21-19(22-24-16(4)26-28-22)12-17-11-15(3)5-6-20(17)25-21/h5-6,11-12,14,18,23H,7-10,13H2,1-4H3
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n/an/a 1.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM159083
PNG
(US10118915, Compound 542 | US9682966, 542)
Show SMILES Cc1noc(n1)-c1cc(C)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](O)C1 |r|
Show InChI InChI=1S/C20H29N5O2/c1-13-10-16(20-22-14(2)24-27-20)19(21-11-13)25-9-8-17(18(26)12-25)23-15-6-4-3-5-7-15/h10-11,15,17-18,23,26H,3-9,12H2,1-2H3/t17-,18-/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531912
PNG
(CHEMBL4572131)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@H]3CCCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C24H31N5O2/c1-3-17-6-7-22-18(13-17)14-21(24-25-16(2)28-31-24)23(27-22)29-10-8-19(9-11-29)26-20-5-4-12-30-15-20/h6-7,13-14,19-20,26H,3-5,8-12,15H2,1-2H3/t20-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531904
PNG
(CHEMBL4540091)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NCC3CC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C23H29N5O/c1-3-16-6-7-21-18(12-16)13-20(23-25-15(2)27-29-23)22(26-21)28-10-8-19(9-11-28)24-14-17-4-5-17/h6-7,12-13,17,19,24H,3-5,8-11,14H2,1-2H3
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n/an/a 1.70n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173389
PNG
(CHEMBL198150 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50029670
PNG
(CHEMBL2426277 | US10227342, Example 26)
Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531906
PNG
(CHEMBL4443303 | US11124504, Cpd. No. 253)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@H]3CCCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C24H30FN5O2/c1-3-16-11-17-13-20(24-26-15(2)29-32-24)23(28-22(17)21(25)12-16)30-8-6-18(7-9-30)27-19-5-4-10-31-14-19/h11-13,18-19,27H,3-10,14H2,1-2H3/t19-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM157256
PNG
(US10118915, Compound 433 | US9682966, 433)
Show SMILES Cc1noc(n1)-c1cc2cc(C)ccc2nc1N1CCC(CC1)NCC1CC1
Show InChI InChI=1S/C22H27N5O/c1-14-3-6-20-17(11-14)12-19(22-24-15(2)26-28-22)21(25-20)27-9-7-18(8-10-27)23-13-16-4-5-16/h3,6,11-12,16,18,23H,4-5,7-10,13H2,1-2H3
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n/an/a 2.20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531905
PNG
(CHEMBL4566736 | US10676469, Compound 251 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C23H28FN5O2/c1-3-15-10-16-12-19(23-25-14(2)28-31-23)22(27-21(16)20(24)11-15)29-7-4-17(5-8-29)26-18-6-9-30-13-18/h10-12,17-18,26H,3-9,13H2,1-2H3/t18-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531914
PNG
(CHEMBL4525666 | US10676469, Compound 252 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@H]3CCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C23H28FN5O2/c1-3-15-10-16-12-19(23-25-14(2)28-31-23)22(27-21(16)20(24)11-15)29-7-4-17(5-8-29)26-18-6-9-30-13-18/h10-12,17-18,26H,3-9,13H2,1-2H3/t18-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156439
PNG
(US10118915, Compound 233 | US9682966, 233)
Show SMILES Cc1noc(n1)-c1cc2cc(C)ccc2nc1N1CCC(CC1)NC1CCOCC1
Show InChI InChI=1S/C23H29N5O2/c1-15-3-4-21-17(13-15)14-20(23-24-16(2)27-30-23)22(26-21)28-9-5-18(6-10-28)25-19-7-11-29-12-8-19/h3-4,13-14,18-19,25H,5-12H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531913
PNG
(CHEMBL4584410 | US10676469, Compound 253 | US11124...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H30FN5O2/c1-3-16-12-17-14-20(24-26-15(2)29-32-24)23(28-22(17)21(25)13-16)30-8-4-18(5-9-30)27-19-6-10-31-11-7-19/h12-14,18-19,27H,3-11H2,1-2H3
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n/an/a 3.60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50029667
PNG
(CHEMBL2426288)
Show SMILES COc1ccc(NC(=O)\C=C\CN(C)C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C24H24ClN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531920
PNG
(CHEMBL4434885 | US10676469, Compound A)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NCC3(C)COC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-4-17-5-6-21-18(11-17)12-20(23-26-16(2)28-31-23)22(27-21)29-9-7-19(8-10-29)25-13-24(3)14-30-15-24/h5-6,11-12,19,25H,4,7-10,13-15H2,1-3H3
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n/an/a 4.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50029685
PNG
(CHEMBL3353404 | US10227342, Example 52)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156498
PNG
(US10118915, Compound 285 | US9682966, 285)
Show SMILES CCc1ccc2nc(N3CCC(CC3)NC3CCOCC3)c(cc2c1)-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-3-17-4-5-22-18(14-17)15-21(24-25-16(2)28-31-24)23(27-22)29-10-6-19(7-11-29)26-20-8-12-30-13-9-20/h4-5,14-15,19-20,26H,3,6-13H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50029684
PNG
(CHEMBL3353403)
Show SMILES COc1cc(N2CC[C@H](C2)N(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 |r|
Show InChI InChI=1S/C27H29ClN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35-11-9-17(16-35)34(2)3)32-27-29-15-19(28)26(33-27)18-14-30-36-10-7-6-8-22(18)36/h5-8,10,12-15,17H,1,9,11,16H2,2-4H3,(H,31,37)(H,29,32,33)/t17-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50029685
PNG
(CHEMBL3353404 | US10227342, Example 52)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of INSR (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531917
PNG
(CHEMBL4441250)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@@H]3CCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C23H29N5O2/c1-3-16-4-5-21-17(12-16)13-20(23-24-15(2)27-30-23)22(26-21)28-9-6-18(7-10-28)25-19-8-11-29-14-19/h4-5,12-13,18-19,25H,3,6-11,14H2,1-2H3/t19-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Protein phosphatase methylesterase 1


(Homo sapiens (Human))
BDBM75707
PNG
((3R)-3-cyclopentyl-4-keto-3-phenyl-diazetidine-1,2...)
Show SMILES COC(=O)N1N(C(=O)OC)[C@@](C2CCCC2)(C1=O)c1ccccc1
Show InChI InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PME1 binding to FP-rhodamine in human MDA-MB-231 cells after 30 mins by fluorescence polarization activity-based protein profiling assa...


J Med Chem 54: 5229-36 (2011)


Article DOI: 10.1021/jm200502u
BindingDB Entry DOI: 10.7270/Q2GX4CR6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50531918
PNG
(CHEMBL4444292)
Show SMILES CCc1ccc2nc(N3CCC(CC3)N[C@H]3CCOC3)c(cc2c1)-c1nc(C)no1 |r|
Show InChI InChI=1S/C23H29N5O2/c1-3-16-4-5-21-17(12-16)13-20(23-24-15(2)27-30-23)22(26-21)28-9-6-18(7-10-28)25-19-8-11-29-14-19/h4-5,12-13,18-19,25H,3,6-11,14H2,1-2H3/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50012149
PNG
(CHEMBL3264446 | US10118915, Compound 105 | US96829...)
Show SMILES COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1 |r|
Show InChI InChI=1S/C18H26BrN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3/t15-,16-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029669
PNG
(CHEMBL2426279)
Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C27H29N7O2/c1-4-26(35)30-22-15-23(25(36-3)16-24(22)34-13-11-33(2)12-14-34)32-27-28-10-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h4-10,15-17,29H,1,11-14H2,2-3H3,(H,30,35)(H,28,31,32)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029670
PNG
(CHEMBL2426277 | US10227342, Example 26)
Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T970M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185668
PNG
((R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(c2)C(F)(F)F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H39F3N2O5S2/c1-4-38(32(39)22-24-8-12-29(13-9-24)44(2,40)41)28-16-19-37(20-17-28)21-18-31(25-10-14-30(15-11-25)45(3,42)43)26-6-5-7-27(23-26)33(34,35)36/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185676
PNG
((R)-N-(1-(3-(2,3-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(F)c2F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(31(37)22-23-8-12-26(13-9-23)42(2,38)39)25-16-19-35(20-17-25)21-18-28(29-6-5-7-30(33)32(29)34)24-10-14-27(15-11-24)43(3,40)41/h5-15,25,28H,4,16-22H2,1-3H3/t28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185672
PNG
((R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2ccc(F)c(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)21-23-5-10-27(11-6-23)42(2,38)39)26-15-18-35(19-16-26)20-17-29(25-9-14-30(33)31(34)22-25)24-7-12-28(13-8-24)43(3,40)41/h5-14,22,26,29H,4,15-21H2,1-3H3/t29-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50029684
PNG
(CHEMBL3353403)
Show SMILES COc1cc(N2CC[C@H](C2)N(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 |r|
Show InChI InChI=1S/C27H29ClN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35-11-9-17(16-35)34(2)3)32-27-29-15-19(28)26(33-27)18-14-30-36-10-7-6-8-22(18)36/h5-8,10,12-15,17H,1,9,11,16H2,2-4H3,(H,31,37)(H,29,32,33)/t17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of INSR (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185669
PNG
((R)-N-ethyl-N-(1-(3-(3-methoxyphenyl)-3-(4-(methyl...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(OC)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H42N2O6S2/c1-5-35(33(36)23-25-9-13-30(14-10-25)42(3,37)38)28-17-20-34(21-18-28)22-19-32(27-7-6-8-29(24-27)41-2)26-11-15-31(16-12-26)43(4,39)40/h6-16,24,28,32H,5,17-23H2,1-4H3/t32-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185674
PNG
((R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)c(F)c(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50029686
PNG
(CHEMBL3353405 | US10227342, Example 25)
Show SMILES COc1cc(N2CC(C2)N(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H27ClN8O2/c1-5-24(36)30-19-10-20(23(37-4)11-22(19)34-14-16(15-34)33(2)3)31-26-28-13-18(27)25(32-26)17-12-29-35-9-7-6-8-21(17)35/h5-13,16H,1,14-15H2,2-4H3,(H,30,36)(H,28,31,32)
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1R (unknown origin)


J Med Chem 57: 8249-67 (2014)


Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM159083
PNG
(US10118915, Compound 542 | US9682966, 542)
Show SMILES Cc1noc(n1)-c1cc(C)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](O)C1 |r|
Show InChI InChI=1S/C20H29N5O2/c1-13-10-16(20-22-14(2)24-27-20)19(21-11-13)25-9-8-17(18(26)12-25)23-15-6-4-3-5-7-15/h10-11,15,17-18,23,26H,3-9,12H2,1-2H3/t17-,18-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migra...


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
BindingDB Entry DOI: 10.7270/Q2CV4N6Q
More data for this
Ligand-Target Pair
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