Found 45 hits of Enzyme Inhibition Constant Data 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 |
|---|
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | 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 | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | 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 | 195 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | 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 | 393 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | 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 | 1.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.48E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | 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 | 3.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.82E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | 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 | 6.68E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | 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 | 7.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | 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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.33E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | 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 | 1.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.73E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
MMDB
Reactome pathway
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PubMed
| n/a | n/a | 2.72E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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PubMed
| n/a | n/a | 4.53E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2E1
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
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| CHEMBL
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
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PC sid
UniChem
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PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2A6 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | PDB
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| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2A6 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
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GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2E1
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
MMDB
Reactome pathway
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2E1
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2E1 expressed in insect microsome after 45 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 expressed in insect microsome after 30 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50209505
(CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...)Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2A6 expressed in insect microsome after 15 mins |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50209509
(CHEMBL242982 | rac-cis-N-(2-(2-(4-phenylpiperazin-...)Show SMILES O=C(N[C@@H]1CCCC[C@@H]1N1CCN(CC1)c1ccccc1)c1ccccc1NC(=O)c1cnc2ccccc2c1 Show InChI InChI=1S/C33H35N5O2/c39-32(25-22-24-10-4-6-14-28(24)34-23-25)35-29-15-7-5-13-27(29)33(40)36-30-16-8-9-17-31(30)38-20-18-37(19-21-38)26-11-2-1-3-12-26/h1-7,10-15,22-23,30-31H,8-9,16-21H2,(H,35,39)(H,36,40)/t30-,31+/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 648 | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM81939
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 | PDB
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| n/a | n/a | n/a | n/a | 1.04E+3 | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50209510
((S) N-(2-((1-(3,4-dimethoxyphenethyl)pyrrolidin-2-...)Show SMILES COc1ccc(CCN2CCC[C@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C32H34N4O4/c1-39-29-14-13-22(18-30(29)40-2)15-17-36-16-7-9-25(36)21-34-32(38)26-10-4-6-12-28(26)35-31(37)24-19-23-8-3-5-11-27(23)33-20-24/h3-6,8,10-14,18-20,25H,7,9,15-17,21H2,1-2H3,(H,34,38)(H,35,37)/t25-/m0/s1 | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50209506
(CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42) | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50209508
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44) | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50209507
((R) N-(2-((1-(3,4-dimethoxyphenethyl)pyrrolidin-2-...)Show SMILES COc1ccc(CCN2CCC[C@@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C32H34N4O4/c1-39-29-14-13-22(18-30(29)40-2)15-17-36-16-7-9-25(36)21-34-32(38)26-10-4-6-12-28(26)35-31(37)24-19-23-8-3-5-11-27(23)33-20-24/h3-6,8,10-14,18-20,25H,7,9,15-17,21H2,1-2H3,(H,34,38)(H,35,37)/t25-/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 482 | n/a | n/a | n/a | n/a |
Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
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Université Laval
Curated by ChEMBL
| Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay |
Bioorg Med Chem 15: 3854-68 (2007)
Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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