Found 8 hits for monomerid = 50336641 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 |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid PDB UniChem
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| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay |
Bioorg Med Chem Lett 21: 6154-60 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MMDB PC cid PC sid PDB UniChem
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| Article PubMed
| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid PDB UniChem
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| PDB Article PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w... |
Bioorg Med Chem Lett 21: 6154-60 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | |