Found 469 hits with Last Name = 'kinghorn' and Initial = 'e' 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 |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328879
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1 Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50313476
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328887
(4-(3-morpholinopropyl)-6-(3-(trifluoromethyl)pheny...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCOCC2)nc(n1)C#N Show InChI InChI=1S/C19H19F3N4O/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(24-18(13-23)25-17)5-2-6-26-7-9-27-10-8-26/h1,3-4,11-12H,2,5-10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50313477
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328880
(CHEMBL1271174 | N-benzyl-3-(2-cyano-6-propylpyrimi...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)Cc1ccccc1 Show InChI InChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328890
(4-(3-(pyridin-2-ylamino)propyl)-6-(3-(trifluoromet...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNc2ccccn2)nc(n1)C#N Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)15-6-3-5-14(11-15)17-12-16(27-19(13-24)28-17)7-4-10-26-18-8-1-2-9-25-18/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328885
(4-(3-(2,2,2-trifluoroethylamino)propyl)-6-(3-(trif...)Show SMILES FC(F)(F)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328888
(4-(3-(2-methoxyethylamino)propyl)-6-(3-(trifluorom...)Show InChI InChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328884
(4-(3-(methylamino)propyl)-6-(3-(trifluoromethyl)ph...)Show InChI InChI=1S/C16H15F3N4/c1-21-7-3-6-13-9-14(23-15(10-20)22-13)11-4-2-5-12(8-11)16(17,18)19/h2,4-5,8-9,21H,3,6-7H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50313479
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328878
(3-(2-cyano-6-propylpyrimidin-4-yl)-N-(2-(dimethyla...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)CCN(C)C Show InChI InChI=1S/C21H24F3N5O/c1-5-6-17-12-18(27-19(13-25)26-17)14-9-15(11-16(10-14)21(22,23)24)20(30)29(4)8-7-28(2)3/h9-12H,5-8H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328886
(4-(3-(4-methylpiperazin-1-yl)propyl)-6-(3-(trifluo...)Show SMILES CN1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1 Show InChI InChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328889
(4-(3-(4-hydroxypiperidin-1-yl)propyl)-6-(3-(triflu...)Show SMILES OC1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1 Show InChI InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328895
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES NC(=O)C1(CC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328896
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES NC(=O)C1(CCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328894
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328894
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328883
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)Show SMILES CCC(CC)NC(=O)CCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328893
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES NC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328892
(4-(3-((1H-tetrazol-5-yl)methylamino)propyl)-6-(3-(...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNCc2nnn[nH]2)nc(n1)C#N Show InChI InChI=1S/C17H15F3N8/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16-25-27-28-26-16/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328891
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES OC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328877
(3-(2-cyano-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)C Show InChI InChI=1S/C18H17F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-9H,4-5H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328882
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)Show InChI InChI=1S/C15H10F3N3O2/c16-15(17,18)10-3-1-2-9(6-10)12-7-11(4-5-14(22)23)20-13(8-19)21-12/h1-3,6-7H,4-5H2,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328897
(4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES NC(=O)C1(CCOCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C21H22F3N5O2/c22-21(23,24)15-4-1-3-14(11-15)17-12-16(28-18(13-25)29-17)5-2-8-27-20(19(26)30)6-9-31-10-7-20/h1,3-4,11-12,27H,2,5-10H2,(H2,26,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328898
((S)-4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyr...)Show SMILES NC(=O)[C@@H]1COCCN1CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328881
(4-(3-hydroxypropyl)-6-(3-(trifluoromethyl)phenyl)p...)Show InChI InChI=1S/C15H12F3N3O/c16-15(17,18)11-4-1-3-10(7-11)13-8-12(5-2-6-22)20-14(9-19)21-13/h1,3-4,7-8,22H,2,5-6H2 | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331556
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50328879
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1 Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
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PDB
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Similars
| PDB
Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM50313480
(4-(cyclohexylamino)-6-(piperazin-1-yl)-1,3,5-triaz...)Show InChI InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
PDB
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| PDB
Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Corporation
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay |
Bioorg Med Chem Lett 20: 1524-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331558
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331557
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50322919
(4-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...)Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2ccnc(n2)C#N)CC1 Show InChI InChI=1S/C20H22F3N5O/c1-27-8-10-28(11-9-27)7-2-12-29-18-4-3-15(13-16(18)20(21,22)23)17-5-6-25-19(14-24)26-17/h3-6,13H,2,7-12H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 4507-10 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.043
BindingDB Entry DOI: 10.7270/Q2SJ1KTF |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Mus musculus (Mouse)) | BDBM50336041
(1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research laboratories
Curated by ChEMBL
| Assay Description
Inhibition of mouse cathepsin S |
Bioorg Med Chem Lett 21: 932-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.065
BindingDB Entry DOI: 10.7270/Q2BG2P85 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331575
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)Show SMILES CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C25H25ClF3N5O4/c1-3-4-8-17(22(35)24(37)32-19-11-13-34(2)33-19)31-23(36)16-9-10-18(20(21(16)26)25(27,28)29)38-14-15-7-5-6-12-30-15/h5-7,9-13,17H,3-4,8,14H2,1-2H3,(H,31,36)(H,32,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331555
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1 Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331574
(2-chloro-N-(4-methyl-1-(1-methyl-1H-pyrazol-3-ylam...)Show SMILES CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C24H23ClF3N5O4/c1-13(2)20(21(34)23(36)30-17-9-11-33(3)32-17)31-22(35)15-7-8-16(18(19(15)25)24(26,27)28)37-12-14-6-4-5-10-29-14/h4-11,13,20H,12H2,1-3H3,(H,31,35)(H,30,32,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Mus musculus (Mouse)) | BDBM50323257
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of mouse cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 4350-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Mus musculus (Mouse)) | BDBM50323244
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of mouse cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 4350-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Mus musculus (Mouse)) | BDBM50323247
(6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...)Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of mouse cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 4350-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50331572
(CHEMBL1289423 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...)Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(=O)Nc2ccn[nH]2)c(Cl)c1C(F)(F)F Show InChI InChI=1S/C17H16ClF3N4O4/c1-3-29-10-5-4-9(13(18)12(10)17(19,20)21)15(27)23-8(2)14(26)16(28)24-11-6-7-22-25-11/h4-8H,3H2,1-2H3,(H,23,27)(H2,22,24,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 6890-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50328890
(4-(3-(pyridin-2-ylamino)propyl)-6-(3-(trifluoromet...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNc2ccccn2)nc(n1)C#N Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)15-6-3-5-14(11-15)17-12-16(27-19(13-24)28-17)7-4-10-26-18-8-1-2-9-25-18/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50328894
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Cathepsin S
(Homo sapiens (Human)) | BDBM50336044
(6-(4-(2-(1-((3,5-dimethylisoxazol-4-yl)methyl)pipe...)Show SMILES Cc1noc(C)c1CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C28H29F3N6O2/c1-17-21(18(2)39-35-17)15-37-9-6-19(7-10-37)8-11-38-26-5-4-20(12-22(26)28(29,30)31)23-13-25-27(24(14-32)34-23)33-16-36(25)3/h4-5,12-13,16,19H,6-11,15H2,1-3H3 | PDB
MMDB
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 | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S |
Bioorg Med Chem Lett 21: 932-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.065
BindingDB Entry DOI: 10.7270/Q2BG2P85 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323087
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...)Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1 Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin S by fluorescence assay |
Bioorg Med Chem Lett 20: 4350-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323087
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...)Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1 Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin S |
Bioorg Med Chem Lett 20: 4447-50 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50313476
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM50328878
(3-(2-cyano-6-propylpyrimidin-4-yl)-N-(2-(dimethyla...)Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)CCN(C)C Show InChI InChI=1S/C21H24F3N5O/c1-5-6-17-12-18(27-19(13-25)26-17)14-9-15(11-16(10-14)21(22,23)24)20(30)29(4)8-7-28(2)3/h9-12H,5-8H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50313477
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Cathepsin K
(Homo sapiens (Human)) | BDBM50328896
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)Show SMILES NC(=O)C1(CCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay |
Bioorg Med Chem Lett 20: 6237-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50313476
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Corporation
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay |
Bioorg Med Chem Lett 20: 1524-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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