Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50046779 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50021992
(CHEMBL3299005)Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50021992
(CHEMBL3299005)Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50130758
(CHEMBL3634395)Show SMILES [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 125 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50325534
(CHEMBL267495 | nalfurafine)Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 0.0340 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50130756
(CHEMBL3634515)Show SMILES [H][C@@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50130756
(CHEMBL3634515)Show SMILES [H][C@@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50130757
(CHEMBL3634516)Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50130753
(CHEMBL3634396)Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 351 | n/a | n/a | n/a | n/a |
Mercachem
Curated by ChEMBL
| Assay Description Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay |
Bioorg Med Chem Lett 25: 5326-30 (2015)
Article DOI: 10.1016/j.bmcl.2015.09.040 BindingDB Entry DOI: 10.7270/Q2CV4KJC |
More data for this Ligand-Target Pair | |