Found 56 hits with Last Name = 'lagacé' and Initial = 'l' 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 |
|---|
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193054
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indole-6-c...)Show InChI InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193050
(3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-indole-6-...)Show InChI InChI=1S/C19H19NO3/c1-20-16-10-13(19(21)22)6-7-15(16)17(12-4-2-3-5-12)18(20)14-8-9-23-11-14/h6-12H,2-5H2,1H3,(H,21,22) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193059
(3-cyclopentyl-2-(furan-3-yl)-1H-indole-6-carboxyli...)Show InChI InChI=1S/C18H17NO3/c20-18(21)12-5-6-14-15(9-12)19-17(13-7-8-22-10-13)16(14)11-3-1-2-4-11/h5-11,19H,1-4H2,(H,20,21) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193060
(3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic...)Show InChI InChI=1S/C19H19NO3/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50162092
(3-Cyclohexyl-1-methyl-2-phenyl-1H-indole-6-carboxy...)Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C22H23NO2/c1-23-19-14-17(22(24)25)12-13-18(19)20(15-8-4-2-5-9-15)21(23)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3,(H,24,25) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193057
(1-cyclohexyl-2-(furan-3-yl)-3-methyl-1H-indole-5-c...)Show InChI InChI=1S/C20H21NO3/c1-13-17-11-14(20(22)23)7-8-18(17)21(16-5-3-2-4-6-16)19(13)15-9-10-24-12-15/h7-12,16H,2-6H2,1H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50162094
(3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid ...)Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193069
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-pyrrolo[2,...)Show InChI InChI=1S/C19H20N2O3/c1-21-17(13-9-10-24-11-13)16(12-5-3-2-4-6-12)14-7-8-15(19(22)23)20-18(14)21/h7-12H,2-6H2,1H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193063
(3-cyclopentyl-2-(furan-3-yl)-7-hydroxy-1-methyl-1H...)Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(O)c12 Show InChI InChI=1S/C19H19NO4/c1-20-16(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)18(21)17(13)20/h6-11,21H,2-5H2,1H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
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
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193055
(3-cyclopentyl-2-(furan-3-yl)benzo[b]thiophene-6-ca...)Show InChI InChI=1S/C18H16O3S/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193052
(3-cyclohexyl-1-methyl-2-phenyl-1H-pyrrolo[2,3-b]py...)Show SMILES Cn1c(c(C2CCCCC2)c2ccc(nc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193064
(3-cyclopentyl-2-(furan-3-yl)benzofuran-6-carboxyli...)Show InChI InChI=1S/C18H16O4/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193062
(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6...)Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccn1 Show InChI InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50370756
(CHEMBL1789968)Show InChI InChI=1S/C19H19NO3/c1-12-16-7-6-13(19(21)22)10-17(16)20(15-4-2-3-5-15)18(12)14-8-9-23-11-14/h6-11,15H,2-5H2,1H3,(H,21,22) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193053
(1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxy...)Show SMILES Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C22H23NO2/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193067
(3-cyclohexyl-2-(pyridin-2-yl)-1H-indole-6-carboxyl...)Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccn1 Show InChI InChI=1S/C20H20N2O2/c23-20(24)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H,23,24) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193051
(7-chloro-3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-...)Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(Cl)c12 Show InChI InChI=1S/C19H18ClNO3/c1-21-17(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)16(20)18(13)21/h6-11H,2-5H2,1H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193066
(3-cyclopentyl-2-(furan-3-yl)-7-methoxy-1-methyl-1H...)Show SMILES COc1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O Show InChI InChI=1S/C20H21NO4/c1-21-17(13-9-10-25-11-13)16(12-5-3-4-6-12)14-7-8-15(20(22)23)19(24-2)18(14)21/h7-12H,3-6H2,1-2H3,(H,22,23) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/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 | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193058
(3-cyclopentyl-2-(furan-3-yl)-7-(methoxycarbonyl)-1...)Show SMILES COC(=O)c1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O Show InChI InChI=1S/C21H21NO5/c1-22-18(13-9-10-27-11-13)16(12-5-3-4-6-12)14-7-8-15(20(23)24)17(19(14)22)21(25)26-2/h7-12H,3-6H2,1-2H3,(H,23,24) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50326056
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | PDB
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| n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193049
(1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5...)Show SMILES Cc1c(-c2ccccn2)n(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C21H22N2O2/c1-14-17-13-15(21(24)25)10-11-19(17)23(16-7-3-2-4-8-16)20(14)18-9-5-6-12-22-18/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,25) | PDB
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| n/a | n/a | 820 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50137488
(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carb...)Show InChI InChI=1S/C18H18N2O3/c21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,21,22) | PDB
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| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193071
(1-cyclopentyl-2-(furan-3-yl)-1H-benzo[d]imidazole-...)Show InChI InChI=1S/C17H16N2O3/c20-17(21)11-5-6-15-14(9-11)18-16(12-7-8-22-10-12)19(15)13-3-1-2-4-13/h5-10,13H,1-4H2,(H,20,21) | PDB
UniProtKB/TrEMBL
B.MOAD
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | PDB
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| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50326056
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | PDB
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| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human CatB after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | PDB
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Reactome pathway
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| n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Sterol O-acyltransferase 2
(Rattus norvegicus) | BDBM50336545
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 | KEGG
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| n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of rat hapatic, acyl coA cholesterol acetyltransferase |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50137480
(1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-ca...)Show InChI InChI=1S/C19H19N3O2/c23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,24) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50137479
(1-Cyclohexyl-2-phenyl-1H-benzoimidazole-5-carboxyl...)Show InChI InChI=1S/C20H20N2O2/c23-20(24)15-11-12-18-17(13-15)21-19(14-7-3-1-4-8-14)22(18)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,23,24) | PDB
UniProtKB/TrEMBL
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| CHEMBL
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PubMed
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | PDB
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| CHEMBL
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| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
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PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193068
(3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-indole-6,...)Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(C(O)=O)c12 Show InChI InChI=1S/C20H19NO5/c1-21-17(12-8-9-26-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)16(18(13)21)20(24)25/h6-11H,2-5H2,1H3,(H,22,23)(H,24,25) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM12311
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r| Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | PDB
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| n/a | n/a | 6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human CatB after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
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| CHEMBL
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Similars
| Article
PubMed
| n/a | n/a | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
MMDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 7.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform
(Homo sapiens (Human)) | BDBM50336545
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 | PDB
MMDB
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| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human PP2B |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
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| n/a | n/a | 1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM12311
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r| Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | PDB
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| n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50336545
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 | PDB
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| n/a | n/a | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human CatB after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
MMDB
Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Mus musculus) | BDBM50336545
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 | KEGG
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| n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of mouse recombinant cathepsin E by fluorimetry |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | PDB
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Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50336545
((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human leukocyte elastase after 60 mins fluorescence assay |
Antimicrob Agents Chemother 54: 4611-8 (2010)
Article DOI: 10.1128/AAC.00787-10
BindingDB Entry DOI: 10.7270/Q2NP24Q7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
MMDB
Reactome pathway
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| CHEMBL
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PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepatitis C virus) | BDBM50193061
(3-(4-cyclohexyl-5-(pyridin-2-yl)-1H-pyrrol-2-yl)ac...)Show InChI InChI=1S/C18H20N2O2/c21-17(22)10-9-14-12-15(13-6-2-1-3-7-13)18(20-14)16-8-4-5-11-19-16/h4-5,8-13,20H,1-3,6-7H2,(H,21,22)/b10-9+ | PDB
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UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim
Curated by ChEMBL
| Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA |
Bioorg Med Chem Lett 16: 4987-93 (2006)
Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT |
More data for this
Ligand-Target Pair | |
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