Found 166 hits with Last Name = 'wilde' and Initial = 'j' 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 |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM21642
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020833
(CHEMBL326137 | [(3-Chloro-2-mercapto-benzoyl)-cycl...)Show InChI InChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020840
(CHEMBL113276 | [Cyclopentyl-(2-mercapto-3-methoxy-...)Show InChI InChI=1S/C15H19NO4S/c1-20-12-8-4-7-11(14(12)21)15(19)16(9-13(17)18)10-5-2-3-6-10/h4,7-8,10,21H,2-3,5-6,9H2,1H3,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| PubMed
| n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020829
(CHEMBL114242 | [(2-Acetylsulfanyl-3-fluoro-benzoyl...)Show InChI InChI=1S/C16H18FNO4S/c1-10(19)23-15-12(7-4-8-13(15)17)16(22)18(9-14(20)21)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020830
(CHEMBL263056 | [Cyclopentyl-(2-mercapto-3-trifluor...)Show InChI InChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020824
(CHEMBL325659 | [Cyclopentyl-(3-fluoro-2-mercapto-b...)Show InChI InChI=1S/C14H16FNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020831
(CHEMBL113315 | [(2-Acetylsulfanyl-3-methyl-benzoyl...)Show InChI InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020842
(CHEMBL114294 | [Cyclopentyl-(3,5-dichloro-2-mercap...)Show InChI InChI=1S/C14H15Cl2NO3S/c15-8-5-10(13(21)11(16)6-8)14(20)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,21H,1-4,7H2,(H,18,19) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.00400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020841
(CHEMBL324242 | [Cyclopentyl-(2-mercapto-3-methyl-b...)Show InChI InChI=1S/C15H19NO3S/c1-10-5-4-8-12(14(10)20)15(19)16(9-13(17)18)11-6-2-3-7-11/h4-5,8,11,20H,2-3,6-7,9H2,1H3,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020825
(CHEMBL112168 | [Cyclopentyl-(2-mercapto-benzoyl)-a...)Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020823
(CHEMBL112477 | [(2-Acetylsulfanyl-benzoyl)-cyclope...)Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-9-5-4-8-13(14)16(21)17(10-15(19)20)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,19,20) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.00900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020832
(CHEMBL112589 | [(4-Acetylsulfanyl-benzoyl)-cyclope...)Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-6-12(7-9-14)16(21)17(10-15(19)20)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,20) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020821
(CHEMBL113612 | [Cyclopentyl-(4-mercapto-benzoyl)-a...)Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-3-1-2-4-11)14(18)10-5-7-12(19)8-6-10/h5-8,11,19H,1-4,9H2,(H,16,17) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020827
(CHEMBL324898 | [Cyclopentyl-(3-mercapto-benzoyl)-a...)Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-5-1-2-6-11)14(18)10-4-3-7-12(19)8-10/h3-4,7-8,11,19H,1-2,5-6,9H2,(H,16,17) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.0250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020838
(CHEMBL323879 | [(3-Acetylsulfanyl-benzoyl)-cyclope...)Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-4-5-12(9-14)16(21)17(10-15(19)20)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10H2,1H3,(H,19,20) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.0280 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020820
(CHEMBL112922 | [(5-Chloro-2-mercapto-benzoyl)-cycl...)Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-12(20)11(7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020828
(CHEMBL324676 | [Cyclopentyl-(3,5-dichloro-2-hydrox...)Show InChI InChI=1S/C14H15Cl2NO4/c15-8-5-10(13(20)11(16)6-8)14(21)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,20H,1-4,7H2,(H,18,19) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020839
(CHEMBL324703 | [Cyclopentyl-(2-nitro-benzoyl)-amin...)Show InChI InChI=1S/C14H16N2O5/c17-13(18)9-15(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)16(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020836
(CHEMBL115153 | N-Carboxymethyl-N-cyclopentyl-phtha...)Show InChI InChI=1S/C15H17NO5/c17-13(18)9-16(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)15(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)(H,20,21) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020837
(CHEMBL114018 | [(2-Acetoxy-3,5-dichloro-benzoyl)-c...)Show SMILES CCOC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1OC(C)=O Show InChI InChI=1S/C18H21Cl2NO5/c1-3-25-16(23)10-21(13-6-4-5-7-13)18(24)14-8-12(19)9-15(20)17(14)26-11(2)22/h8-9,13H,3-7,10H2,1-2H3 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Angiotensin-converting enzyme
(Oryctolagus cuniculus) | BDBM50020834
(CHEMBL325305 | [Cyclopentyl-(3-isopropyl-2-mercapt...)Show InChI InChI=1S/C17H23NO3S/c1-11(2)13-8-5-9-14(16(13)22)17(21)18(10-15(19)20)12-6-3-4-7-12/h5,8-9,11-12,22H,3-4,6-7,10H2,1-2H3,(H,19,20) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme |
J Med Chem 28: 328-32 (1985)
BindingDB Entry DOI: 10.7270/Q2DN45MJ |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208836
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)Show SMILES O=C(C[C@@H](CC1CCc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 |w:5.4| Show InChI InChI=1S/C30H42N4O3/c31-21-30(12-13-34(22-30)27-8-2-1-3-9-27)32-29(36)26(20-28(35)33-14-16-37-17-15-33)19-23-10-11-24-6-4-5-7-25(24)18-23/h4-7,23,26-27H,1-3,8-20,22H2,(H,32,36)/t23?,26-,30+/m1/s1 | 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 | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Sterol O-acyltransferase 1
(Rattus norvegicus) | BDBM50033969
(3-(2,4-Difluoro-phenyl)-1-[5-(4,5-diphenyl-1H-imid...)Show SMILES CCCCCCCN(CCCCCSc1nc(c([nH]1)-c1ccccc1)-c1ccccc1)C(=O)Nc1ccc(F)cc1F Show InChI InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39) | PDB
KEGG
UniProtKB/SwissProt
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| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Company
Curated by ChEMBL
| Assay Description In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay. |
Bioorg Med Chem Lett 5: 167-72 (1995)
BindingDB Entry DOI: 10.7270/Q2Z03833 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208837
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)Show SMILES CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CC1 |wU:6.6,19.19,wD:19.32,(26.54,4.09,;25.2,3.32,;25.21,1.77,;23.88,1,;22.55,1.77,;21.23,.99,;21.24,-.56,;19.9,-1.32,;18.57,-.55,;18.57,.99,;17.23,-1.31,;15.9,-.54,;14.58,-1.31,;14.58,-2.85,;15.9,-3.62,;17.23,-2.85,;22.57,-1.32,;22.58,-2.86,;23.9,-.55,;25.24,-1.32,;24.77,-2.78,;26.01,-3.69,;27.26,-2.78,;26.78,-1.32,;28.72,-3.26,;29.03,-4.76,;30.49,-5.24,;31.64,-4.21,;31.32,-2.7,;29.85,-2.22,;25.98,.04,;26.71,1.4,;22.53,3.3,;23.87,4.08,)| Show InChI InChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27+/m1/s1 | 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 |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50365264
(CHEMBL1738926)Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 15.5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208855
((R)-N-((R)-3-cyano-1-(cyclopropylmethyl)pyrrolidin...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CC2CC2)C1)C#N)N1CCOCC1 Show InChI InChI=1S/C24H38N4O3/c25-17-24(8-9-27(18-24)16-20-6-7-20)26-23(30)21(14-19-4-2-1-3-5-19)15-22(29)28-10-12-31-13-11-28/h19-21H,1-16,18H2,(H,26,30)/t21-,24+/m1/s1 | 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 | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208856
((R)-N-((R)-3-cyano-1-phenethylpyrrolidin-3-yl)-2-(...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CCc2ccccc2)C1)C#N)N1CCOCC1 Show InChI InChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)/t25-,28+/m1/s1 | 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 | 22.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208858
((R)-N-((R)-3-cyano-1-cycloheptylpyrrolidin-3-yl)-2...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCCC1)C#N)N1CCOCC1 Show InChI InChI=1S/C27H44N4O3/c28-20-27(12-13-31(21-27)24-10-6-1-2-7-11-24)29-26(33)23(18-22-8-4-3-5-9-22)19-25(32)30-14-16-34-17-15-30/h22-24H,1-19,21H2,(H,29,33)/t23-,27+/m1/s1 | 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 | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208846
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 Show InChI InChI=1S/C26H42N4O3/c27-19-26(11-12-30(20-26)23-9-5-2-6-10-23)28-25(32)22(17-21-7-3-1-4-8-21)18-24(31)29-13-15-33-16-14-29/h21-23H,1-18,20H2,(H,28,32)/t22-,26+/m1/s1 | 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 | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50365264
(CHEMBL1738926)Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 28.4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208852
((R)-N-((S)-1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyc...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(Cc2ccccc2)C1)C#N)N1CCOCC1 Show InChI InChI=1S/C27H38N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h2,5-6,9-10,22,24H,1,3-4,7-8,11-19,21H2,(H,29,33)/t24-,27-/m1/s1 | 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 | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM50365264
(CHEMBL1738926)Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18| Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
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CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 29.9 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM50365463
(CHEMBL1232461)Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 32.5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50365463
(CHEMBL1232461)Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 36.1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208839
((R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohex...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C#N)N1CCOCC1 Show InChI InChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1 | 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 | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208849
((R)-N-((R)-3-cyano-1-isobutylpyrrolidin-3-yl)-2-(c...)Show SMILES CC(C)CN1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N Show InChI InChI=1S/C24H40N4O3/c1-19(2)16-27-9-8-24(17-25,18-27)26-23(30)21(14-20-6-4-3-5-7-20)15-22(29)28-10-12-31-13-11-28/h19-21H,3-16,18H2,1-2H3,(H,26,30)/t21-,24+/m1/s1 | 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 | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cystic fibrosis transmembrane conductance regulator
(Homo sapiens (Human)) | BDBM300426
(US10130622, Example 00005)Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie S.á.r.l.; Galapagos NV
US Patent
| Assay Description For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft... |
US Patent US10130622 (2018)
BindingDB Entry DOI: 10.7270/Q2KD20ZB |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208853
((R)-N-((S)-3-cyano-1-(cyclohexylmethyl)pyrrolidin-...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(CC2CCCCC2)C1)C#N)N1CCOCC1 Show InChI InChI=1S/C27H44N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h22-24H,1-19,21H2,(H,29,33)/t24-,27-/m1/s1 | 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 | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208838
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)Show SMILES O=C(C[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 Show InChI InChI=1S/C29H40N4O3/c30-20-29(10-11-33(21-29)26-8-2-1-3-9-26)31-28(35)25(19-27(34)32-12-14-36-15-13-32)18-22-16-23-6-4-5-7-24(23)17-22/h4-7,22,25-26H,1-3,8-19,21H2,(H,31,35)/t25-,29+/m1/s1 | 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 | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50365463
(CHEMBL1232461)Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 42.4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis |
J Med Chem 54: 3827-38 (2011)
Article DOI: 10.1021/jm200108t BindingDB Entry DOI: 10.7270/Q2GB2541 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208848
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)Show SMILES CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CCCCC1 Show InChI InChI=1S/C27H44N4O3/c1-26(10-6-3-7-11-26)19-22(18-24(32)30-14-16-34-17-15-30)25(33)29-27(20-28)12-13-31(21-27)23-8-4-2-5-9-23/h22-23H,2-19,21H2,1H3,(H,29,33)/t22-,27-/m0/s1 | 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 | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208844
((R)-N-((R)-2-(3-chlorobenzyloxy)-1-cyanoethyl)-2-(...)Show SMILES Clc1ccc(COC[C@H](NC(=O)[C@H](CC2CCCCC2)CC(=O)N2CCOCC2)C#N)cc1 Show InChI InChI=1S/C25H34ClN3O4/c26-22-8-6-20(7-9-22)17-33-18-23(16-27)28-25(31)21(14-19-4-2-1-3-5-19)15-24(30)29-10-12-32-13-11-29/h6-9,19,21,23H,1-5,10-15,17-18H2,(H,28,31)/t21-,23-/m1/s1 | 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 | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208842
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)Show SMILES O=C(N[C@@]1(CCN(C1)C1CCCCC1)C#N)[C@H](CC1CCCC1)CC(=O)N1CCOCC1 Show InChI InChI=1S/C25H40N4O3/c26-18-25(10-11-29(19-25)22-8-2-1-3-9-22)27-24(31)21(16-20-6-4-5-7-20)17-23(30)28-12-14-32-15-13-28/h20-22H,1-17,19H2,(H,27,31)/t21-,25+/m1/s1 | 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 | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208840
((R)-N-((R)-3-cyano-1-isopropylpyrrolidin-3-yl)-2-(...)Show SMILES CC(C)N1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N Show InChI InChI=1S/C23H38N4O3/c1-18(2)27-9-8-23(16-24,17-27)25-22(29)20(14-19-6-4-3-5-7-19)15-21(28)26-10-12-30-13-11-26/h18-20H,3-15,17H2,1-2H3,(H,25,29)/t20-,23+/m1/s1 | 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 | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208857
((R)-N-((R)-3-cyano-1-cyclopentylpyrrolidin-3-yl)-2...)Show SMILES O=C(N[C@@]1(CCN(C1)C1CCCC1)C#N)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1 Show InChI InChI=1S/C25H40N4O3/c26-18-25(10-11-29(19-25)22-8-4-5-9-22)27-24(31)21(16-20-6-2-1-3-7-20)17-23(30)28-12-14-32-15-13-28/h20-22H,1-17,19H2,(H,27,31)/t21-,25+/m1/s1 | 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 | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |
Sterol O-acyltransferase 1
(Rattus norvegicus) | BDBM50450322
(CHEMBL431934)Show SMILES CCCCCCCN(CCCCCOC1=NC(S)=NC1(c1ccccc1)c1ccccc1)C(=O)NC(C)C |c:17,t:14| Show InChI InChI=1S/C31H44N4O2S/c1-4-5-6-7-15-22-35(30(36)32-25(2)3)23-16-10-17-24-37-28-31(34-29(38)33-28,26-18-11-8-12-19-26)27-20-13-9-14-21-27/h8-9,11-14,18-21,25H,4-7,10,15-17,22-24H2,1-3H3,(H,32,36)(H,34,38) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| | n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
The DuPont Merck Pharmaceutical Company
Curated by ChEMBL
| Assay Description In vitro inhibition of ACYL CoA:Cholesterol Acyltransferase (ACAT) in rat hepatic microsomes was measured by using AIV assay |
Bioorg Med Chem Lett 5: 167-72 (1995)
BindingDB Entry DOI: 10.7270/Q2Z03833 |
More data for this Ligand-Target Pair | |
Cystic fibrosis transmembrane conductance regulator [G550E]
(Homo sapiens (Human)) | BDBM300426
(US10130622, Example 00005)Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 102 | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie S.á.r.l.; Galapagos NV
US Patent
| Assay Description YFP-Halide Influx Assay for the CFTR-ΔF508 Mutation and Suppressor mutants (I539T or G550E)The YFP halide influx assay measures the functionalit... |
US Patent US10130622 (2018)
BindingDB Entry DOI: 10.7270/Q2KD20ZB |
More data for this Ligand-Target Pair | |
Cystic fibrosis transmembrane conductance regulator
(Homo sapiens (Human)) | BDBM300426
(US10130622, Example 00005)Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 103 | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie S.á.r.l.; Galapagos NV
US Patent
| Assay Description For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft... |
US Patent US10130622 (2018)
BindingDB Entry DOI: 10.7270/Q2KD20ZB |
More data for this Ligand-Target Pair | |
Cystic fibrosis transmembrane conductance regulator
(Homo sapiens (Human)) | BDBM300427
(US10130622, Example 00006)Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(CC2)OC)c2c(nn(-c3ccccc3)c2n1)C1CCC1 Show InChI InChI=1S/C26H33N5O5S/c1-35-15-16-37(33,34)29-26(32)21-17-22(30-13-11-20(36-2)12-14-30)23-24(18-7-6-8-18)28-31(25(23)27-21)19-9-4-3-5-10-19/h3-5,9-10,17-18,20H,6-8,11-16H2,1-2H3,(H,29,32) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie S.á.r.l.; Galapagos NV
US Patent
| Assay Description For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft... |
US Patent US10130622 (2018)
BindingDB Entry DOI: 10.7270/Q2KD20ZB |
More data for this Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50208847
((R)-N-(1-cyanocyclopropyl)-2-(cyclohexylmethyl)-4-...)Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)NC1(CC1)C#N)N1CCOCC1 Show InChI InChI=1S/C19H29N3O3/c20-14-19(6-7-19)21-18(24)16(12-15-4-2-1-3-5-15)13-17(23)22-8-10-25-11-9-22/h15-16H,1-13H2,(H,21,24)/t16-/m1/s1 | 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 | 135 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin S |
Bioorg Med Chem Lett 17: 2465-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7 |
More data for this Ligand-Target Pair | |