Found 8 hits for monomerid = 50237769 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 60: 3352-3371 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
J Med Chem 60: 3352-3371 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 60: 3352-3371 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69 |
More data for this Ligand-Target Pair | |
Core antigen
(Hepatitis B virus) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis |
J Med Chem 62: 10352-10361 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01421 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description Inhibitory concentration required against Fucosyltransferase 6 |
J Med Chem 60: 3352-3371 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69 |
More data for this Ligand-Target Pair | |
1,3-beta-glucan synthase component GLS2
(Saccharomyces cerevisiae) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
| PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
HEC Pharma Group
Curated by ChEMBL
| Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay |
J Med Chem 61: 1355-1374 (2018)
BindingDB Entry DOI: 10.7270/Q2XS5XS9 |
More data for this Ligand-Target Pair | |
Core antigen
(Hepatitis B virus) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis |
J Med Chem 62: 10352-10361 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01421 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50237769
(CHEMBL4064672)Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1 | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
J Med Chem 60: 3352-3371 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69 |
More data for this Ligand-Target Pair | |