Found 28 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 2D6
(Homo sapiens (Human)) | BDBM50447466
(CHEMBL3115191)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447469
(CHEMBL3115185)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447472
(CHEMBL3115177)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447467
(CHEMBL3115188)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447468
(CHEMBL3115187)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447470
(CHEMBL3115180)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447466
(CHEMBL3115191)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/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 | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447469
(CHEMBL3115185)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447470
(CHEMBL3115180)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447466
(CHEMBL3115191)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/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 | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447469
(CHEMBL3115185)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447468
(CHEMBL3115187)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447470
(CHEMBL3115180)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447471
(CHEBI:72291 | Cobicistat)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447466
(CHEMBL3115191)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H46N8O4S2/c1-26(2)36-43-32(23-51-36)21-46(3)37(48)45-34(18-31-19-39-24-41-31)35(47)42-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)44-38(49)50-22-33-20-40-25-52-33/h4-13,19-20,23-26,29-30,34H,14-18,21-22H2,1-3H3,(H,39,41)(H,42,47)(H,44,49)(H,45,48)/t29-,30-,34-/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 | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447467
(CHEMBL3115188)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/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 | 1.55E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447468
(CHEMBL3115187)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447472
(CHEMBL3115177)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447471
(CHEBI:72291 | Cobicistat)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50447467
(CHEMBL3115188)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447472
(CHEMBL3115177)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447470
(CHEMBL3115180)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447472
(CHEMBL3115177)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447471
(CHEBI:72291 | Cobicistat)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447471
(CHEBI:72291 | Cobicistat)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447468
(CHEMBL3115187)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447467
(CHEMBL3115188)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447469
(CHEMBL3115185)Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r| Show InChI InChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 24: 995-9 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7 |
More data for this
Ligand-Target Pair | |
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