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Compile Data Set for Download or QSAR

Found 648 hits with Last Name = 'beletskaya' and Initial = 'i'   
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
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1 |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50061108
PNG
(3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimeth...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(CO)cc-23)c1
Show InChI InChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
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0.100n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 1


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1 |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399663
PNG
(CHEMBL2177697)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(c1)C#N |r|
Show InChI InChI=1S/C27H28N4O4/c28-13-18-11-17(6-9-29-18)25(33)30-19-5-7-27(34)21-12-16-3-4-20(32)23-22(16)26(27,24(19)35-23)8-10-31(21)14-15-1-2-15/h3-4,6,9,11,15,19,21,24,32,34H,1-2,5,7-8,10,12,14H2,(H,30,33)/t19-,21-,24+,26+,27-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1 |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1 |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1 |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1 |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50061108
PNG
(3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimeth...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(CO)cc-23)c1
Show InChI InChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
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0.200n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 2


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352116
PNG
(CHEMBL1824512 | CHEMBL1852558)
Show SMILES Cc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-12-18(7-10-28-15)25(32)29-19-6-8-27(33)21-13-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,12,16,19,21,24,31,33H,2-3,6,8-9,11,13-14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352116
PNG
(CHEMBL1824512 | CHEMBL1852558)
Show SMILES Cc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-12-18(7-10-28-15)25(32)29-19-6-8-27(33)21-13-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,12,16,19,21,24,31,33H,2-3,6,8-9,11,13-14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399661
PNG
(CHEMBL2178339)
Show SMILES COc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O5/c1-34-20-13-28-10-7-17(20)25(32)29-18-6-8-27(33)21-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(21)14-15-2-3-15/h4-5,7,10,13,15,18,21,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,21-,24+,26+,27-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352118
PNG
(CHEMBL1824513 | CHEMBL1852602)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1Br |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25+,26-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352118
PNG
(CHEMBL1824513 | CHEMBL1852602)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1Br |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25+,26-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399662
PNG
(CHEMBL2178338)
Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352121
PNG
(CHEMBL1824511 | CHEMBL1852555)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CCc1ccncc1 |r|
Show InChI InChI=1S/C28H33N3O4/c32-21-5-4-19-15-22-28(34)10-7-20(30-23(33)6-3-17-8-12-29-13-9-17)26-27(28,24(19)25(21)35-26)11-14-31(22)16-18-1-2-18/h4-5,8-9,12-13,18,20,22,26,32,34H,1-3,6-7,10-11,14-16H2,(H,30,33)/t20-,22-,26+,27+,28-/m1/s1
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0.570n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352121
PNG
(CHEMBL1824511 | CHEMBL1852555)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CCc1ccncc1 |r|
Show InChI InChI=1S/C28H33N3O4/c32-21-5-4-19-15-22-28(34)10-7-20(30-23(33)6-3-17-8-12-29-13-9-17)26-27(28,24(19)25(21)35-26)11-14-31(22)16-18-1-2-18/h4-5,8-9,12-13,18,20,22,26,32,34H,1-3,6-7,10-11,14-16H2,(H,30,33)/t20-,22-,26+,27+,28-/m1/s1
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0.570n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352116
PNG
(CHEMBL1824512 | CHEMBL1852558)
Show SMILES Cc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-12-18(7-10-28-15)25(32)29-19-6-8-27(33)21-13-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,12,16,19,21,24,31,33H,2-3,6,8-9,11,13-14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352119
PNG
(CHEMBL1824515 | CHEMBL1852393)
Show SMILES Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-13-28-10-7-18(15)25(32)29-19-6-8-27(33)21-12-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,13,16,19,21,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352119
PNG
(CHEMBL1824515 | CHEMBL1852393)
Show SMILES Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-13-28-10-7-18(15)25(32)29-19-6-8-27(33)21-12-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,13,16,19,21,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352116
PNG
(CHEMBL1824512 | CHEMBL1852558)
Show SMILES Cc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O4/c1-15-12-18(7-10-28-15)25(32)29-19-6-8-27(33)21-13-17-4-5-20(31)23-22(17)26(27,24(19)34-23)9-11-30(21)14-16-2-3-16/h4-5,7,10,12,16,19,21,24,31,33H,2-3,6,8-9,11,13-14H2,1H3,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399662
PNG
(CHEMBL2178338)
Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1 |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1 |r|
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352117
PNG
(CHEMBL1824514 | CHEMBL1852672)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1Cl |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25+,26-/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352117
PNG
(CHEMBL1824514 | CHEMBL1852672)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1Cl |r|
Show InChI InChI=1S/C26H28ClN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25+,26-/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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0.700n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate by Lineweaver-Burk plot analysis in prese...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352122
PNG
(CHEMBL1824517 | CHEMBL1852458)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CNC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C28H32N4O5/c33-20-4-3-18-13-21-28(36)8-5-19(31-22(34)14-30-26(35)17-6-10-29-11-7-17)25-27(28,23(18)24(20)37-25)9-12-32(21)15-16-1-2-16/h3-4,6-7,10-11,16,19,21,25,33,36H,1-2,5,8-9,12-15H2,(H,30,35)(H,31,34)/t19-,21-,25+,27+,28-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352122
PNG
(CHEMBL1824517 | CHEMBL1852458)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CNC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C28H32N4O5/c33-20-4-3-18-13-21-28(36)8-5-19(31-22(34)14-30-26(35)17-6-10-29-11-7-17)25-27(28,23(18)24(20)37-25)9-12-32(21)15-16-1-2-16/h3-4,6-7,10-11,16,19,21,25,33,36H,1-2,5,8-9,12-15H2,(H,30,35)(H,31,34)/t19-,21-,25+,27+,28-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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0.770n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of TTK (unknown origin) by double reciprocal plot analysis in presence of ATP


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352120
PNG
(CHEMBL1824516 | CHEMBL1852814)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)Cc1ccncc1 |r|
Show InChI InChI=1S/C27H31N3O4/c31-20-4-3-18-14-21-27(33)8-5-19(29-22(32)13-16-6-10-28-11-7-16)25-26(27,23(18)24(20)34-25)9-12-30(21)15-17-1-2-17/h3-4,6-7,10-11,17,19,21,25,31,33H,1-2,5,8-9,12-15H2,(H,29,32)/t19-,21-,25+,26+,27-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352120
PNG
(CHEMBL1824516 | CHEMBL1852814)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)Cc1ccncc1 |r|
Show InChI InChI=1S/C27H31N3O4/c31-20-4-3-18-14-21-27(33)8-5-19(29-22(32)13-16-6-10-28-11-7-16)25-26(27,23(18)24(20)34-25)9-12-30(21)15-17-1-2-17/h3-4,6-7,10-11,17,19,21,25,31,33H,1-2,5,8-9,12-15H2,(H,29,32)/t19-,21-,25+,26+,27-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352123
PNG
(CHEMBL1824518 | CHEMBL1852475)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H37N3O4/c1-29-11-7-17(8-12-29)25(32)28-19-6-9-27(33)21-14-18-4-5-20(31)23-22(18)26(27,24(19)34-23)10-13-30(21)15-16-2-3-16/h4-5,16-17,19,21,24,31,33H,2-3,6-15H2,1H3,(H,28,32)/t19-,21-,24+,26+,27-/m1/s1
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0.870n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352123
PNG
(CHEMBL1824518 | CHEMBL1852475)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H37N3O4/c1-29-11-7-17(8-12-29)25(32)28-19-6-9-27(33)21-14-18-4-5-20(31)23-22(18)26(27,24(19)34-23)10-13-30(21)15-16-2-3-16/h4-5,16-17,19,21,24,31,33H,2-3,6-15H2,1H3,(H,28,32)/t19-,21-,24+,26+,27-/m1/s1
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0.870n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50092584
PNG
(CHEMBL331838 | [3-(1,1-Dimethyl-heptyl)-6,6-dimeth...)
Show SMILES CCCCCCC(C)(C)c1ccc-2c(OC(C)(C)c3ccc(CO)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-13,15-16,26H,6-9,14,17H2,1-5H3
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1n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 2


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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1n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 1


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399663
PNG
(CHEMBL2177697)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(c1)C#N |r|
Show InChI InChI=1S/C27H28N4O4/c28-13-18-11-17(6-9-29-18)25(33)30-19-5-7-27(34)21-12-16-3-4-20(32)23-22(16)26(27,24(19)35-23)8-10-31(21)14-15-1-2-15/h3-4,6,9,11,15,19,21,24,32,34H,1-2,5,7-8,10,12,14H2,(H,30,33)/t19-,21-,24+,26+,27-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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1.5n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Adenylylcyclase in cannabinoid receptor 2 (CB2) .


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399660
PNG
(CHEMBL2178340)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnnc1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-17(28-23(31)16-6-9-26-27-12-16)22-24(25,20(15)21(18)33-22)8-10-29(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,22,30,32H,1-2,5,7-8,10-11,13H2,(H,28,31)/t17-,19-,22+,24+,25-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352121
PNG
(CHEMBL1824511 | CHEMBL1852555)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CCc1ccncc1 |r|
Show InChI InChI=1S/C28H33N3O4/c32-21-5-4-19-15-22-28(34)10-7-20(30-23(33)6-3-17-8-12-29-13-9-17)26-27(28,24(19)25(21)35-26)11-14-31(22)16-18-1-2-18/h4-5,8-9,12-13,18,20,22,26,32,34H,1-3,6-7,10-11,14-16H2,(H,30,33)/t20-,22-,26+,27+,28-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352121
PNG
(CHEMBL1824511 | CHEMBL1852555)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)CCc1ccncc1 |r|
Show InChI InChI=1S/C28H33N3O4/c32-21-5-4-19-15-22-28(34)10-7-20(30-23(33)6-3-17-8-12-29-13-9-17)26-27(28,24(19)25(21)35-26)11-14-31(22)16-18-1-2-18/h4-5,8-9,12-13,18,20,22,26,32,34H,1-3,6-7,10-11,14-16H2,(H,30,33)/t20-,22-,26+,27+,28-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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2n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Adenylylcyclase in cannabinoid receptor 1 (CB1) .


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50092584
PNG
(CHEMBL331838 | [3-(1,1-Dimethyl-heptyl)-6,6-dimeth...)
Show SMILES CCCCCCC(C)(C)c1ccc-2c(OC(C)(C)c3ccc(CO)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-13,15-16,26H,6-9,14,17H2,1-5H3
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2n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 1


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399660
PNG
(CHEMBL2178340)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnnc1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-17(28-23(31)16-6-9-26-27-12-16)22-24(25,20(15)21(18)33-22)8-10-29(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,22,30,32H,1-2,5,7-8,10-11,13H2,(H,28,31)/t17-,19-,22+,24+,25-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50061113
PNG
(3-(1',1'-dimethylheptyl)-6,6,9-trimethyl-6H-benzo[...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
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2.20n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for cannabinoid receptor 2


J Med Chem 43: 3778-85 (2000)


BindingDB Entry DOI: 10.7270/Q27M0754
More data for this
Ligand-Target Pair
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