Found 44 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 3A4
(Homo sapiens (Human)) | BDBM50204042
(CHEMBL3916230)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CC1=NCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r,t:26| Show InChI InChI=1S/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204039
(CHEMBL3981876)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18-,21-,24-/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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204046
(CHEMBL3911925)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204025
(CHEMBL3892856)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204041
(CHEMBL3974964)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNCC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-2-28-11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21,28H,2,9-15H2,1H3/t18-,21-,24-/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 | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204039
(CHEMBL3981876)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18-,21-,24-/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 | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204035
(CHEMBL3966450)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/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 | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204037
(CHEMBL3902914)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18+,21+,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204037
(CHEMBL3902914)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18+,21+,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204030
(CHEMBL3904067)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/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 | 8.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204034
(CHEMBL3928270)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21H,9-15H2,1-2H3/t18-,21-,24-/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 | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204042
(CHEMBL3916230)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CC1=NCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r,t:26| Show InChI InChI=1S/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/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 | 1.32E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204035
(CHEMBL3966450)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/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 | 1.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204032
(CHEMBL3903590)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204032
(CHEMBL3903590)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204039
(CHEMBL3981876)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18-,21-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204025
(CHEMBL3892856)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204046
(CHEMBL3911925)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204034
(CHEMBL3928270)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21H,9-15H2,1-2H3/t18-,21-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204042
(CHEMBL3916230)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CC1=NCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r,t:26| Show InChI InChI=1S/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204031
(CHEMBL3920870)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCC(C)(C)NC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H32ClF2NO6S2/c1-25(2,30-3)12-15-37(31,32)14-10-22-19-16-36-24-21(29)9-8-20(28)23(24)26(19,11-13-35-22)38(33,34)18-6-4-17(27)5-7-18/h4-9,19,22,30H,10-16H2,1-3H3/t19-,22-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204032
(CHEMBL3903590)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204031
(CHEMBL3920870)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCC(C)(C)NC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H32ClF2NO6S2/c1-25(2,30-3)12-15-37(31,32)14-10-22-19-16-36-24-21(29)9-8-20(28)23(24)26(19,11-13-35-22)38(33,34)18-6-4-17(27)5-7-18/h4-9,19,22,30H,10-16H2,1-3H3/t19-,22-,26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204035
(CHEMBL3966450)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204041
(CHEMBL3974964)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNCC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-2-28-11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21,28H,2,9-15H2,1H3/t18-,21-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204039
(CHEMBL3981876)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18-,21-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204030
(CHEMBL3904067)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204046
(CHEMBL3911925)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204041
(CHEMBL3974964)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNCC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-2-28-11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21,28H,2,9-15H2,1H3/t18-,21-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204030
(CHEMBL3904067)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204041
(CHEMBL3974964)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNCC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-2-28-11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21,28H,2,9-15H2,1H3/t18-,21-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204031
(CHEMBL3920870)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCC(C)(C)NC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H32ClF2NO6S2/c1-25(2,30-3)12-15-37(31,32)14-10-22-19-16-36-24-21(29)9-8-20(28)23(24)26(19,11-13-35-22)38(33,34)18-6-4-17(27)5-7-18/h4-9,19,22,30H,10-16H2,1-3H3/t19-,22-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204025
(CHEMBL3892856)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204046
(CHEMBL3911925)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204031
(CHEMBL3920870)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCC(C)(C)NC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H32ClF2NO6S2/c1-25(2,30-3)12-15-37(31,32)14-10-22-19-16-36-24-21(29)9-8-20(28)23(24)26(19,11-13-35-22)38(33,34)18-6-4-17(27)5-7-18/h4-9,19,22,30H,10-16H2,1-3H3/t19-,22-,26-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204037
(CHEMBL3902914)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18+,21+,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204032
(CHEMBL3903590)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204034
(CHEMBL3928270)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21H,9-15H2,1-2H3/t18-,21-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204037
(CHEMBL3902914)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H26ClF2NO6S2/c25-15-1-3-16(4-2-15)36(31,32)24-9-11-33-21(8-12-35(29,30)17-7-10-28-13-17)18(24)14-34-23-20(27)6-5-19(26)22(23)24/h1-6,17-18,21,28H,7-14H2/t17-,18+,21+,24+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204035
(CHEMBL3966450)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204025
(CHEMBL3892856)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C[C@H]1CCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19+,22+,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50204034
(CHEMBL3928270)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H28ClF2NO6S2/c1-28(2)11-14-35(29,30)13-9-21-18-15-34-23-20(27)8-7-19(26)22(23)24(18,10-12-33-21)36(31,32)17-5-3-16(25)4-6-17/h3-8,18,21H,9-15H2,1-2H3/t18-,21-,24-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50204030
(CHEMBL3904067)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCNC)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/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 | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50204042
(CHEMBL3916230)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CC1=NCCN1)S(=O)(=O)c1ccc(Cl)cc1 |r,t:26| Show InChI InChI=1S/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis |
Bioorg Med Chem Lett 26: 5836-5841 (2016)
Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD |
More data for this
Ligand-Target Pair | |
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