Found 435 hits with Last Name = 'scullion' and Initial = 'p' 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 |
|---|
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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
| 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
(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
GoogleScholar
AffyNet
| 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 | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467024
(CHEMBL4280697)Show SMILES CCC\N=C1/S\C(=C/c2ccc(C(=O)OC)c(Cl)c2)C(=O)N1c1ccccc1C Show InChI InChI=1S/C22H21ClN2O3S/c1-4-11-24-22-25(18-8-6-5-7-14(18)2)20(26)19(29-22)13-15-9-10-16(17(23)12-15)21(27)28-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-,24-22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
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
AffyNet
| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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 | |
Glycylpeptide N-tetradecanoyltransferase 2
(Homo sapiens (Human)) | BDBM50364113
(CHEMBL1230468)Show SMILES Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1 Show InChI InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 2 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50364113
(CHEMBL1230468)Show SMILES Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1 Show InChI InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033418
(CHEMBL3357685)Show SMILES CC(C)Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1 Show InChI InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
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 |
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 (docked) |
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) |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033616
(CHEMBL3358119)Show SMILES Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl Show InChI InChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(3)28-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-4-6-16-8-10-27-11-9-16/h12-13,16,22,27H,4-11H2,1-3H3 | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033485
(CHEMBL3357702)Show SMILES CN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1 Show InChI InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)28(3)27-14)29(4)33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-26-20(13-16)30-9-7-25-8-10-30/h5-6,11-13,25H,7-10H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033480
(CHEMBL3357697)Show SMILES CN1CCC(CCCCc2cc(Cl)c(c(Cl)c2)S(=O)(=O)Nc2c(C)nn(C)c2C)CC1 Show InChI InChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)28(4)25-15)26-31(29,30)22-19(23)13-18(14-20(22)24)8-6-5-7-17-9-11-27(3)12-10-17/h13-14,17,26H,5-12H2,1-4H3 | 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 |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323088
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-(2-hydrox...)Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCO)c2n1 Show InChI InChI=1S/C17H14F3N5O2/c1-2-27-13-4-3-10(7-11(13)17(18,19)20)15-23-12(8-21)14-16(24-15)25(5-6-26)9-22-14/h3-4,7,9,26H,2,5-6H2,1H3 | 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 | 4.5 | 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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033618
(CHEMBL3358121)Show SMILES CN1CCC(CC1)OCCCc1cc(Cl)c(c(Cl)c1)S(=O)(=O)N(C(F)F)c1c(C)nn(C)c1C Show InChI InChI=1S/C22H30Cl2F2N4O3S/c1-14-20(15(2)29(4)27-14)30(22(25)26)34(31,32)21-18(23)12-16(13-19(21)24)6-5-11-33-17-7-9-28(3)10-8-17/h12-13,17,22H,5-11H2,1-4H3 | 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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033617
(CHEMBL3358120)Show SMILES CN1CCC(CCCCc2cc(Cl)c(c(Cl)c2)S(=O)(=O)N(C(F)F)c2c(C)nn(C)c2C)CC1 Show InChI InChI=1S/C23H32Cl2F2N4O2S/c1-15-21(16(2)30(4)28-15)31(23(26)27)34(32,33)22-19(24)13-18(14-20(22)25)8-6-5-7-17-9-11-29(3)12-10-17/h13-14,17,23H,5-12H2,1-4H3 | 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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033482
(CHEMBL3357699)Show SMILES Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl Show InChI InChI=1S/C21H30Cl2N4O2S/c1-14-20(15(2)27(3)25-14)26-30(28,29)21-18(22)12-17(13-19(21)23)7-5-4-6-16-8-10-24-11-9-16/h12-13,16,24,26H,4-11H2,1-3H3 | 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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50322917
(4-(4-ethoxy-3-(trifluoromethyl)phenyl)-6-propylpyr...)Show InChI InChI=1S/C17H16F3N3O/c1-3-5-12-9-14(23-16(10-21)22-12)11-6-7-15(24-4-2)13(8-11)17(18,19)20/h6-9H,3-5H2,1-2H3 | 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 | 6 | 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 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ... |
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)) | BDBM50323089
(9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluo...)Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1 Show InChI InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3 | 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 | 6.90 | 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 S
(Homo sapiens (Human)) | BDBM50323092
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-ethyl-9H-...)Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CC)c2n1 Show InChI InChI=1S/C17H14F3N5O/c1-3-25-9-22-14-12(8-21)23-15(24-16(14)25)10-5-6-13(26-4-2)11(7-10)17(18,19)20/h5-7,9H,3-4H2,1-2H3 | 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 | 7.20 | 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 S
(Homo sapiens (Human)) | 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
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 | 7.20 | 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)) | BDBM50323248
(1-methyl-6-(4-(2-(3-oxopiperazin-1-yl)ethoxy)-3-(t...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCNC(=O)C2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-19(31)11-30/h2-3,8-9,12H,4-7,11H2,1H3,(H,26,31) | 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 | 7.80 | 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)) | BDBM50323253
(1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCCC2=O)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H18F3N5O2/c1-28-12-26-20-16(11-25)27-15(10-17(20)28)13-4-5-18(14(9-13)21(22,23)24)31-8-7-29-6-2-3-19(29)30/h4-5,9-10,12H,2-3,6-8H2,1H3 | 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 | 7.80 | 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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033478
(CHEMBL3357695)Show SMILES Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl Show InChI InChI=1S/C20H28Cl2N4O2S/c1-13-19(14(2)26(3)24-13)25-29(27,28)20-17(21)11-16(12-18(20)22)6-4-5-15-7-9-23-10-8-15/h11-12,15,23,25H,4-10H2,1-3H3 | 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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033619
(CHEMBL3358122)Show SMILES CN(C)CCCCCCc1cc(Cl)c(c(Cl)c1)S(=O)(=O)N(C(F)F)c1c(C)nn(C)c1C Show InChI InChI=1S/C21H30Cl2F2N4O2S/c1-14-19(15(2)28(5)26-14)29(21(24)25)32(30,31)20-17(22)12-16(13-18(20)23)10-8-6-7-9-11-27(3)4/h12-13,21H,6-11H2,1-5H3 | 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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323250
(1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3 | 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 | 8.30 | 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: 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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033414
(CHEMBL3357681)Show SMILES Cc1c(NS(=O)(=O)c2c(Cl)cc(cc2Cl)-c2ccnc(c2)N2CCNCC2)cnn1C Show InChI InChI=1S/C20H22Cl2N6O2S/c1-13-18(12-25-27(13)2)26-31(29,30)20-16(21)9-15(10-17(20)22)14-3-4-24-19(11-14)28-7-5-23-6-8-28/h3-4,9-12,23,26H,5-8H2,1-2H3 | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033487
(CHEMBL3357704)Show SMILES CN1CCN(Cc2cccc(c2)-c2ccc(cc2)S(=O)(=O)Nc2c(C)nn(C)c2C)CC1 Show InChI InChI=1S/C24H31N5O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29/h5-11,16,26H,12-15,17H2,1-4H3 | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323250
(1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3 | 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 | 9 | 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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033614
(CHEMBL3358117)Show SMILES Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl Show InChI InChI=1S/C21H28Cl2F2N4O2S/c1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15/h11-12,15,21,26H,4-10H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323245
(1-methyl-6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-...)Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C23H25F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-13,15H,3,6-11H2,1-2H3 | 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 | 9.5 | 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 K
(Homo sapiens (Human)) | BDBM50313478
(4-(3-(tert-butylamino)propyl)-6-(3-(trifluoromethy...)Show SMILES CC(C)(C)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H21F3N4/c1-18(2,3)24-9-5-8-15-11-16(26-17(12-23)25-15)13-6-4-7-14(10-13)19(20,21)22/h4,6-7,10-11,24H,5,8-9H2,1-3H3 | 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 | 10 | 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 (docked) |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323255
(1-methyl-6-(4-(pyridin-4-ylmethoxy)-3-(trifluorome...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccncc2)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)14-2-3-19(15(8-14)21(22,23)24)30-11-13-4-6-26-7-5-13/h2-9,12H,11H2,1H3 | 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 | 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: 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)) | BDBM50323085
(4-(4-methyl-3-(trifluoromethyl)phenyl)-6-propylpyr...)Show InChI InChI=1S/C16H14F3N3/c1-3-4-12-8-14(22-15(9-20)21-12)11-6-5-10(2)13(7-11)16(17,18)19/h5-8H,3-4H2,1-2H3 | 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 | 10 | 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)) | BDBM50313474
(4-cyclooctyl-6-propylpyrimidine-2-carbonitrile | C...)Show InChI InChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3 | 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 | 11 | 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 (docked) |
Cathepsin K
(Homo sapiens (Human)) | BDBM50313467
(4-(3-tert-butylphenyl)-6-propylpyrimidine-2-carbon...)Show InChI InChI=1S/C18H21N3/c1-5-7-15-11-16(21-17(12-19)20-15)13-8-6-9-14(10-13)18(2,3)4/h6,8-11H,5,7H2,1-4H3 | 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 | 11 | 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 | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323254
(1-methyl-6-(4-(2-(6-methylpyridin-2-yl)ethoxy)-3-(...)Show SMILES Cc1cccc(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)n1 Show InChI InChI=1S/C23H18F3N5O/c1-14-4-3-5-16(29-14)8-9-32-21-7-6-15(10-17(21)23(24,25)26)18-11-20-22(19(12-27)30-18)28-13-31(20)2/h3-7,10-11,13H,8-9H2,1-2H3 | 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 | 11 | 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 K
(Homo sapiens (Human)) | BDBM50313467
(4-(3-tert-butylphenyl)-6-propylpyrimidine-2-carbon...)Show InChI InChI=1S/C18H21N3/c1-5-7-15-11-16(21-17(12-19)20-15)13-8-6-9-14(10-13)18(2,3)4/h6,8-11H,5,7H2,1-4H3 | 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 | 11 | 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 |
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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033415
(CHEMBL3357682)Show SMILES Cc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1 Show InChI InChI=1S/C20H22Cl2N6O2S/c1-13-18(12-27(2)25-13)26-31(29,30)20-16(21)9-15(10-17(20)22)14-3-4-24-19(11-14)28-7-5-23-6-8-28/h3-4,9-12,23,26H,5-8H2,1-2H3 | 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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033588
(CHEMBL3358114)Show SMILES CN1CCC(CCCc2cc(Cl)c(c(Cl)c2)S(=O)(=O)N(C(F)F)c2c(C)nn(C)c2C)CC1 Show InChI InChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16/h12-13,16,22H,5-11H2,1-4H3 | 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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323084
(4-(4-fluoro-3-(trifluoromethyl)phenyl)-6-propylpyr...)Show InChI InChI=1S/C15H11F4N3/c1-2-3-10-7-13(22-14(8-20)21-10)9-4-5-12(16)11(6-9)15(17,18)19/h4-7H,2-3H2,1H3 | 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 | 13 | 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 | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50316768
((Z,Z)-5-[3-Chloro-4-((2S)-2,3-dihydroxy-propoxy)-b...)Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C |r| Show InChI InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50323256
(1-methyl-6-(4-(pyridin-3-ylmethoxy)-3-(trifluorome...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2cccnc2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(9-25)28-16(8-18(20)29)14-4-5-19(15(7-14)21(22,23)24)30-11-13-3-2-6-26-10-13/h2-8,10,12H,11H2,1H3 | 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 | 13 | 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)) | BDBM50323251
(1-methyl-6-(4-(piperidin-4-ylmethoxy)-3-(trifluoro...)Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H20F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)14-2-3-19(15(8-14)21(22,23)24)30-11-13-4-6-26-7-5-13/h2-3,8-9,12-13,26H,4-7,11H2,1H3 | 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 | 14 | 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)) | BDBM50323086
(4-(4-methoxy-3-(trifluoromethyl)phenyl)-6-propylpy...)Show InChI InChI=1S/C16H14F3N3O/c1-3-4-11-8-13(22-15(9-20)21-11)10-5-6-14(23-2)12(7-10)16(17,18)19/h5-8H,3-4H2,1-2H3 | 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 | 15 | 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)) | BDBM50323085
(4-(4-methyl-3-(trifluoromethyl)phenyl)-6-propylpyr...)Show InChI InChI=1S/C16H14F3N3/c1-3-4-12-8-14(22-15(9-20)21-12)11-6-5-10(2)13(7-11)16(17,18)19/h5-8H,3-4H2,1-2H3 | 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 | 17 | 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 |
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 | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50033488
(CHEMBL3357705)Show SMILES CN(c1c(C)nn(C)c1C)S(=O)(=O)c1ccc(cc1)-c1cccc(CN2CCN(C)CC2)c1 Show InChI InChI=1S/C25H33N5O2S/c1-19-25(20(2)28(4)26-19)29(5)33(31,32)24-11-9-22(10-12-24)23-8-6-7-21(17-23)18-30-15-13-27(3)14-16-30/h6-12,17H,13-16,18H2,1-5H3 | 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 | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-... |
J Med Chem 57: 9855-69 (2014)
Article DOI: 10.1021/jm500809c
BindingDB Entry DOI: 10.7270/Q2ZC84G2 |
More data for this
Ligand-Target Pair | |
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