Found 70 hits Enz. Inhib. hit(s) with all data for entry = 50011002 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 |
|---|
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544025
(CHEMBL4636623)Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(68.63,-53.77,;69.25,-52.36,;70.79,-52.2,;68.35,-51.11,;66.81,-51.11,;66.33,-49.65,;67.58,-48.74,;68.82,-49.65,;70.29,-49.17,;71.44,-50.2,;72.91,-49.73,;74.05,-50.76,;75.51,-50.28,;75.84,-48.77,;77.3,-48.3,;78.55,-49.2,;79.79,-48.29,;81.29,-48.6,;82.32,-47.46,;81.84,-45.99,;80.34,-45.68,;79.32,-46.83,;77.78,-46.83,;76.86,-45.58,;77.49,-44.18,;79.01,-44.02,;79.63,-42.62,;78.73,-41.38,;77.21,-41.54,;76.58,-42.95,;82.86,-44.84,;84.37,-45.15,;82.37,-43.37,;74.68,-47.74,;74.99,-46.23,;73.22,-48.22,;67.57,-47.19,;68.91,-46.42,;70.25,-47.19,;68.9,-44.86,;67.56,-44.1,;66.23,-44.87,;66.23,-46.42,;64.9,-47.19,)| Show InChI InChI=1S/C34H32Cl3N3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544020
(CHEMBL4638213)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.95,-14.4,;37.58,-12.99,;39.11,-12.83,;36.68,-11.75,;35.13,-11.75,;34.66,-10.28,;35.9,-9.37,;37.15,-10.28,;38.62,-9.8,;39.76,-10.84,;41.23,-10.36,;42.38,-11.39,;43.83,-10.92,;44.16,-9.41,;43.01,-8.37,;41.54,-8.86,;45.63,-8.93,;46.87,-9.83,;48.11,-8.92,;49.61,-9.24,;50.64,-8.09,;50.16,-6.63,;48.66,-6.32,;47.64,-7.46,;46.1,-7.46,;45.19,-6.22,;45.81,-4.81,;47.34,-4.66,;47.96,-3.26,;47.07,-2.02,;45.54,-2.18,;44.91,-3.58,;51.18,-5.47,;52.69,-5.79,;50.7,-4.01,;35.89,-7.83,;37.23,-7.05,;38.57,-7.83,;37.23,-5.5,;35.89,-4.74,;34.56,-5.51,;34.56,-7.06,;33.23,-7.83,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)9-6-10-27(30)36)19-42-24-14-11-22(12-15-24)33-37-28-16-13-23(34(40)41)17-29(28)39(33)18-21-7-4-3-5-8-21/h6,9-17,20-21H,3-5,7-8,18-19H2,1-2H3,(H,40,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 346 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544031
(CHEMBL4642703)Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(F)c1)-c1c(Cl)cccc1Cl |(39.35,-53.7,;39.97,-52.29,;41.51,-52.13,;39.07,-51.05,;37.53,-51.05,;37.06,-49.58,;38.3,-48.67,;39.55,-49.58,;41.01,-49.1,;42.16,-50.14,;43.63,-49.66,;44.77,-50.69,;46.23,-50.22,;46.56,-48.71,;48.02,-48.23,;49.27,-49.13,;50.51,-48.22,;52.01,-48.54,;53.04,-47.39,;52.56,-45.93,;51.06,-45.62,;50.04,-46.76,;48.5,-46.76,;47.59,-45.52,;48.21,-44.11,;49.73,-43.96,;50.36,-42.56,;49.46,-41.32,;47.93,-41.48,;47.3,-42.88,;53.58,-44.77,;55.09,-45.09,;53.1,-43.31,;45.4,-47.67,;45.72,-46.17,;43.94,-48.16,;38.29,-47.13,;39.63,-46.35,;40.97,-47.13,;39.62,-44.8,;38.29,-44.04,;36.95,-44.81,;36.95,-46.35,;35.62,-47.13,)| Show InChI InChI=1S/C34H32Cl2FN3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 840 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544018
(CHEMBL4632780)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC(C)(C)C)C(O)=O)-c1c(Cl)cccc1Cl |(67.86,-53.83,;68.48,-52.42,;70.01,-52.26,;67.58,-51.18,;66.04,-51.18,;65.56,-49.71,;66.8,-48.8,;68.05,-49.71,;69.52,-49.23,;70.67,-50.26,;72.13,-49.79,;73.28,-50.82,;74.74,-50.35,;75.06,-48.84,;73.91,-47.8,;72.45,-48.29,;76.53,-48.36,;77.77,-49.26,;79.02,-48.35,;80.52,-48.67,;81.54,-47.52,;81.06,-46.06,;79.56,-45.75,;78.54,-46.89,;77,-46.89,;76.09,-45.65,;76.71,-44.24,;75.81,-43,;78.24,-44.08,;77.46,-42.91,;82.08,-44.9,;83.59,-45.22,;81.6,-43.44,;66.8,-47.26,;68.14,-46.48,;69.47,-47.26,;68.13,-44.93,;66.79,-44.17,;65.46,-44.94,;65.46,-46.48,;64.13,-47.26,)| Show InChI InChI=1S/C32H31Cl2N3O4/c1-18(2)29-22(28(36-41-29)27-23(33)7-6-8-24(27)34)16-40-21-12-9-19(10-13-21)30-35-25-14-11-20(31(38)39)15-26(25)37(30)17-32(3,4)5/h6-15,18H,16-17H2,1-5H3,(H,38,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 861 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544016
(CHEMBL4647235)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(67.23,-33.83,;67.86,-32.42,;69.39,-32.26,;66.96,-31.18,;65.41,-31.18,;64.94,-29.71,;66.18,-28.8,;67.43,-29.71,;68.89,-29.23,;70.04,-30.26,;71.51,-29.79,;72.65,-30.82,;74.11,-30.35,;74.43,-28.84,;73.28,-27.8,;71.82,-28.29,;75.9,-28.36,;77.14,-29.26,;78.38,-28.35,;79.88,-28.67,;80.91,-27.52,;80.42,-26.06,;78.93,-25.75,;77.91,-26.89,;76.37,-26.9,;75.46,-25.65,;73.95,-25.93,;72.78,-24.92,;72.84,-23.38,;74.08,-22.47,;75.58,-22.87,;76.19,-24.29,;81.44,-24.91,;82.95,-25.22,;80.96,-23.44,;66.17,-27.26,;67.51,-26.49,;68.85,-27.26,;67.51,-24.94,;66.17,-24.18,;64.84,-24.94,;64.84,-26.49,;63.51,-27.26,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)10-7-11-27(30)36)19-42-24-15-12-21(13-16-24)33-37-28-17-14-22(34(40)41)18-29(28)39(33)23-8-5-3-4-6-9-23/h7,10-18,20,23H,3-6,8-9,19H2,1-2H3,(H,40,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 921 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544027
(CHEMBL4640340)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.55,-32.97,;9.17,-31.57,;10.7,-31.41,;8.27,-30.33,;6.73,-30.33,;6.25,-28.86,;7.49,-27.95,;8.74,-28.86,;10.21,-28.38,;11.35,-29.41,;12.82,-28.94,;13.96,-29.97,;15.42,-29.5,;15.75,-27.99,;14.59,-26.95,;13.13,-27.44,;17.21,-27.51,;18.45,-28.41,;19.7,-27.5,;21.19,-27.82,;22.22,-26.67,;21.74,-25.21,;20.24,-24.9,;19.22,-26.04,;17.68,-26.05,;16.77,-24.8,;17.24,-23.33,;15.99,-22.43,;14.74,-23.34,;15.22,-24.8,;22.76,-24.06,;24.27,-24.37,;22.27,-22.59,;7.49,-26.41,;8.82,-25.64,;10.16,-26.41,;8.82,-24.08,;7.48,-23.32,;6.15,-24.09,;6.15,-25.64,;4.82,-26.41,)| Show InChI InChI=1S/C32H29Cl2N3O4/c1-18(2)30-23(29(36-41-30)28-24(33)8-5-9-25(28)34)17-40-22-13-10-19(11-14-22)31-35-26-15-12-20(32(38)39)16-27(26)37(31)21-6-3-4-7-21/h5,8-16,18,21H,3-4,6-7,17H2,1-2H3,(H,38,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 929 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544024
(CHEMBL4637878)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1Cl |(15.67,-43.63,;16.57,-44.87,;18.1,-44.71,;18.72,-43.31,;17.81,-42.07,;19.01,-45.96,;18.53,-47.42,;19.78,-48.32,;21.02,-47.42,;22.52,-47.73,;23.55,-46.58,;23.07,-45.12,;21.57,-44.81,;20.55,-45.95,;24.09,-43.97,;25.6,-44.28,;23.6,-42.5,;17.07,-47.9,;16.74,-49.41,;15.28,-49.88,;14.14,-48.85,;12.67,-49.33,;11.53,-48.29,;10.06,-48.77,;9.58,-50.24,;8.04,-50.24,;7.57,-48.77,;8.81,-47.86,;8.8,-46.32,;10.14,-45.55,;11.48,-46.32,;10.14,-43.99,;8.8,-43.23,;7.47,-44,;7.46,-45.55,;6.14,-46.32,;10.49,-51.48,;9.86,-52.89,;12.02,-51.32,;14.45,-47.35,;15.91,-46.87,;16.23,-45.36,)| Show InChI InChI=1S/C32H30Cl3N3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544026
(CHEMBL4637696)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCC1)C(O)=O)-c1c(Cl)cccc1Cl |(66.8,-13.31,;67.42,-11.9,;68.95,-11.74,;66.52,-10.66,;64.98,-10.66,;64.51,-9.2,;65.75,-8.29,;66.99,-9.2,;68.46,-8.72,;69.61,-9.75,;71.07,-9.28,;72.21,-10.31,;73.67,-9.83,;74,-8.32,;72.84,-7.29,;71.38,-7.78,;75.46,-7.85,;76.7,-8.75,;77.95,-7.84,;79.45,-8.15,;80.47,-7.01,;79.99,-5.55,;78.49,-5.24,;77.47,-6.38,;75.93,-6.38,;75.02,-5.13,;75.27,-3.6,;73.74,-3.37,;73.5,-4.89,;81.01,-4.39,;82.52,-4.71,;80.53,-2.93,;65.74,-6.75,;67.08,-5.97,;68.41,-6.74,;67.07,-4.42,;65.73,-3.66,;64.4,-4.43,;64.4,-5.97,;63.07,-6.75,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)7-4-8-24(27)33)16-39-21-12-9-18(10-13-21)30-34-25-14-11-19(31(37)38)15-26(25)36(30)20-5-3-6-20/h4,7-15,17,20H,3,5-6,16H2,1-2H3,(H,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544022
(CHEMBL4644859)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1Cc1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(37.39,-34.35,;38.01,-32.94,;39.55,-32.78,;37.11,-31.7,;35.57,-31.7,;35.09,-30.23,;36.34,-29.32,;37.58,-30.23,;39.05,-29.75,;40.2,-30.78,;41.67,-30.31,;42.81,-31.34,;44.27,-30.87,;44.6,-29.36,;43.44,-28.32,;41.98,-28.81,;46.06,-28.88,;47.3,-29.78,;48.55,-28.87,;50.05,-29.18,;51.08,-28.04,;50.59,-26.57,;49.09,-26.27,;48.07,-27.41,;46.53,-27.41,;45.62,-26.16,;46.24,-24.76,;47.77,-24.61,;48.39,-23.2,;47.49,-21.96,;48.1,-20.56,;45.95,-22.13,;45.34,-23.53,;51.61,-25.42,;53.12,-25.74,;51.13,-23.96,;36.33,-27.78,;37.67,-27,;39,-27.77,;37.66,-25.45,;36.32,-24.69,;34.99,-25.46,;34.99,-27,;33.66,-27.78,)| Show InChI InChI=1S/C34H26Cl2FN3O4/c1-19(2)32-25(31(39-44-32)30-26(35)4-3-5-27(30)36)18-43-24-13-8-21(9-14-24)33-38-28-15-10-22(34(41)42)16-29(28)40(33)17-20-6-11-23(37)12-7-20/h3-16,19H,17-18H2,1-2H3,(H,41,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544017
(CHEMBL4648303)Show SMILES CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(46.55,-42.95,;47.45,-44.19,;48.98,-44.02,;46.83,-45.59,;47.74,-46.84,;47.27,-48.3,;48.51,-49.2,;49.76,-48.3,;51.26,-48.61,;52.28,-47.46,;51.8,-46,;50.3,-45.69,;49.28,-46.83,;52.82,-44.85,;54.33,-45.16,;52.34,-43.38,;45.8,-48.78,;45.48,-50.29,;44.02,-50.76,;42.87,-49.73,;41.41,-50.21,;40.26,-49.17,;38.79,-49.66,;38.32,-51.12,;36.78,-51.12,;36.3,-49.65,;37.54,-48.75,;37.53,-47.2,;38.88,-46.43,;40.21,-47.2,;38.87,-44.87,;37.53,-44.11,;36.2,-44.88,;36.2,-46.43,;34.87,-47.2,;39.22,-52.36,;38.6,-53.77,;40.75,-52.2,;43.19,-48.23,;44.65,-47.75,)| Show InChI InChI=1S/C31H29Cl2N3O4/c1-17(2)15-36-26-14-20(31(37)38)10-13-25(26)34-30(36)19-8-11-21(12-9-19)39-16-22-28(35-40-29(22)18(3)4)27-23(32)6-5-7-24(27)33/h5-14,17-18H,15-16H2,1-4H3,(H,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544011
(CHEMBL4636869)Show SMILES CCCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(14.96,-41.67,;15.87,-42.9,;15.24,-44.31,;16.16,-45.56,;15.68,-47.02,;16.93,-47.92,;18.17,-47.01,;19.67,-47.33,;20.7,-46.18,;20.22,-44.72,;18.72,-44.41,;17.7,-45.55,;21.24,-43.56,;22.75,-43.88,;20.75,-42.1,;14.22,-47.5,;13.89,-49.01,;12.43,-49.48,;11.29,-48.45,;9.82,-48.93,;8.67,-47.89,;7.21,-48.37,;6.73,-49.84,;5.19,-49.84,;4.72,-48.37,;5.96,-47.46,;5.95,-45.92,;7.29,-45.15,;8.63,-45.92,;7.28,-43.59,;5.95,-42.83,;4.62,-43.6,;4.61,-45.15,;3.28,-45.92,;7.64,-51.08,;7.01,-52.49,;9.17,-50.92,;11.6,-46.95,;13.06,-46.46,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-4-14-35-25-15-19(30(36)37)10-13-24(25)33-29(35)18-8-11-20(12-9-18)38-16-21-27(34-39-28(21)17(2)3)26-22(31)6-5-7-23(26)32/h5-13,15,17H,4,14,16H2,1-3H3,(H,36,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544028
(CHEMBL4641017)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.9,-33.77,;37.52,-32.36,;39.05,-32.2,;36.62,-31.12,;35.08,-31.12,;34.6,-29.65,;35.85,-28.74,;37.09,-29.65,;38.56,-29.17,;39.7,-30.2,;41.17,-29.73,;42.31,-30.76,;43.77,-30.29,;44.1,-28.78,;42.94,-27.74,;41.48,-28.23,;45.56,-28.3,;46.8,-29.2,;48.05,-28.29,;49.54,-28.61,;50.57,-27.46,;50.09,-26,;48.59,-25.69,;47.57,-26.83,;46.03,-26.84,;45.12,-25.59,;45.75,-24.18,;44.85,-22.94,;43.31,-23.09,;42.69,-24.51,;43.59,-25.76,;51.11,-24.85,;52.62,-25.16,;50.63,-23.38,;35.84,-27.2,;37.18,-26.43,;38.51,-27.2,;37.17,-24.88,;35.83,-24.11,;34.5,-24.88,;34.5,-26.43,;33.17,-27.2,)| Show InChI InChI=1S/C33H31Cl2N3O4/c1-19(2)31-24(30(37-42-31)29-25(34)9-6-10-26(29)35)18-41-23-14-11-20(12-15-23)32-36-27-16-13-21(33(39)40)17-28(27)38(32)22-7-4-3-5-8-22/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,39,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544021
(CHEMBL4647755)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1-c1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(9.29,-32.89,;9.91,-31.48,;11.44,-31.32,;9.01,-30.24,;7.47,-30.24,;7,-28.78,;8.24,-27.87,;9.49,-28.78,;10.95,-28.29,;12.1,-29.33,;13.56,-28.85,;14.71,-29.88,;16.16,-29.41,;16.49,-27.9,;15.33,-26.87,;13.87,-27.35,;17.95,-27.43,;19.19,-28.33,;20.44,-27.42,;21.94,-27.73,;22.96,-26.59,;22.48,-25.12,;20.98,-24.82,;19.97,-25.96,;18.42,-25.96,;17.51,-24.71,;18.15,-23.31,;17.24,-22.06,;15.7,-22.22,;14.8,-20.99,;15.08,-23.64,;15.99,-24.88,;23.5,-23.97,;25.01,-24.29,;23.02,-22.51,;8.23,-26.33,;9.57,-25.55,;10.9,-26.32,;9.56,-24,;8.23,-23.24,;6.89,-24.01,;6.89,-25.55,;5.56,-26.32,)| Show InChI InChI=1S/C33H24Cl2FN3O4/c1-18(2)31-24(30(38-43-31)29-25(34)4-3-5-26(29)35)17-42-23-13-6-19(7-14-23)32-37-27-15-8-20(33(40)41)16-28(27)39(32)22-11-9-21(36)10-12-22/h3-16,18H,17H2,1-2H3,(H,40,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544034
(CHEMBL4642141)Show SMILES CC(C)c1onc(c1COc1ccc(cc1Cl)-c1nc2ccc(cc2n1C)C(O)=O)-c1c(Cl)cccc1Cl |(6.58,-31.57,;7.2,-30.16,;8.74,-30,;6.3,-28.92,;4.76,-28.92,;4.29,-27.45,;5.53,-26.55,;6.78,-27.45,;8.24,-26.97,;9.39,-28.01,;10.85,-27.53,;12,-28.56,;13.45,-28.09,;13.78,-26.58,;12.63,-25.55,;11.17,-26.03,;10.02,-25,;15.24,-26.1,;16.49,-27,;17.73,-26.1,;19.23,-26.41,;20.26,-25.27,;19.77,-23.8,;18.28,-23.5,;17.26,-24.64,;15.72,-24.64,;14.81,-23.39,;20.79,-22.65,;22.3,-22.97,;20.31,-21.19,;5.52,-25,;6.86,-24.23,;8.2,-25,;6.85,-22.68,;5.52,-21.92,;4.19,-22.68,;4.18,-24.23,;2.86,-25,)| Show InChI InChI=1S/C28H22Cl3N3O4/c1-14(2)26-17(25(33-38-26)24-18(29)5-4-6-19(24)30)13-37-23-10-8-15(11-20(23)31)27-32-21-9-7-16(28(35)36)12-22(21)34(27)3/h4-12,14H,13H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544019
(CHEMBL4642737)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.79,-13.89,;9.42,-12.48,;10.95,-12.32,;8.52,-11.24,;6.97,-11.24,;6.5,-9.77,;7.74,-8.86,;8.99,-9.77,;10.46,-9.29,;11.61,-10.32,;13.07,-9.85,;14.22,-10.88,;15.67,-10.41,;16,-8.9,;14.85,-7.86,;13.38,-8.35,;17.47,-8.42,;18.71,-9.32,;19.95,-8.41,;21.45,-8.73,;22.48,-7.58,;22,-6.12,;20.5,-5.81,;19.48,-6.95,;17.94,-6.95,;17.03,-5.71,;17.65,-4.3,;18.89,-3.41,;17.48,-2.79,;23.02,-4.96,;24.53,-5.28,;22.54,-3.5,;7.73,-7.32,;9.07,-6.54,;10.41,-7.32,;9.07,-4.99,;7.73,-4.23,;6.4,-5,;6.4,-6.54,;5.07,-7.32,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)4-3-5-24(27)33)16-39-21-11-8-19(9-12-21)30-34-25-13-10-20(31(37)38)14-26(25)36(30)15-18-6-7-18/h3-5,8-14,17-18H,6-7,15-16H2,1-2H3,(H,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.65E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544015
(CHEMBL4641850)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(37.25,-13.03,;37.88,-11.63,;39.41,-11.47,;36.98,-10.38,;35.44,-10.38,;34.96,-8.92,;36.2,-8.01,;37.45,-8.92,;38.92,-8.44,;40.06,-9.47,;41.53,-9,;42.67,-10.03,;44.13,-9.56,;44.46,-8.05,;43.3,-7.01,;41.84,-7.5,;45.92,-7.57,;47.16,-8.47,;48.4,-7.56,;49.9,-7.87,;50.93,-6.73,;50.45,-5.27,;48.95,-4.96,;47.93,-6.1,;46.39,-6.1,;45.48,-4.86,;45.32,-3.32,;44.07,-4.24,;51.47,-4.11,;52.98,-4.43,;50.98,-2.65,;36.19,-6.47,;37.53,-5.69,;38.87,-6.47,;37.53,-4.14,;36.19,-3.38,;34.86,-4.15,;34.86,-5.69,;33.53,-6.47,)| Show InChI InChI=1S/C30H25Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)4-3-5-23(26)32)15-38-20-11-6-17(7-12-20)29-33-24-13-8-18(30(36)37)14-25(24)35(29)19-9-10-19/h3-8,11-14,16,19H,9-10,15H2,1-2H3,(H,36,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544035
(CHEMBL4643503)Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2C)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(35.35,-31.89,;35.97,-30.48,;37.51,-30.32,;35.07,-29.24,;33.53,-29.24,;33.06,-27.77,;34.3,-26.86,;35.55,-27.77,;37.01,-27.29,;38.16,-28.32,;39.62,-27.85,;40.77,-28.88,;42.22,-28.41,;42.55,-26.9,;44.01,-26.42,;45.26,-27.32,;46.5,-26.41,;48,-26.73,;49.03,-25.58,;48.54,-24.12,;47.05,-23.81,;46.03,-24.95,;44.49,-24.96,;43.58,-23.71,;49.56,-22.97,;51.07,-23.28,;49.08,-21.5,;41.4,-25.86,;41.71,-24.36,;39.94,-26.35,;34.29,-25.32,;35.63,-24.55,;36.97,-25.32,;35.62,-23,;34.29,-22.23,;32.96,-23,;32.95,-24.55,;31.63,-25.32,)| Show InChI InChI=1S/C28H22Cl3N3O4/c1-14(2)26-18(25(33-38-26)24-19(29)5-4-6-20(24)30)13-37-16-8-9-17(21(31)12-16)27-32-22-10-7-15(28(35)36)11-23(22)34(27)3/h4-12,14H,13H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544012
(CHEMBL4632880)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C(C)C)C(O)=O)-c1c(Cl)cccc1Cl |(35.36,-53.52,;35.99,-52.11,;37.52,-51.95,;35.08,-50.87,;33.54,-50.87,;33.07,-49.4,;34.31,-48.49,;35.56,-49.4,;37.02,-48.92,;38.17,-49.95,;39.64,-49.48,;40.78,-50.51,;42.24,-50.04,;42.57,-48.53,;41.41,-47.49,;39.95,-47.98,;44.03,-48.05,;45.27,-48.95,;46.52,-48.04,;48.02,-48.36,;49.05,-47.21,;48.57,-45.75,;47.07,-45.44,;46.05,-46.58,;44.5,-46.58,;43.59,-45.34,;44.21,-43.93,;42.07,-45.5,;49.58,-44.59,;51.1,-44.91,;49.1,-43.13,;34.3,-46.95,;35.64,-46.17,;36.98,-46.95,;35.63,-44.62,;34.3,-43.86,;32.97,-44.63,;32.96,-46.18,;31.63,-46.95,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)6-5-7-23(26)32)15-38-20-11-8-18(9-12-20)29-33-24-13-10-19(30(36)37)14-25(24)35(29)17(3)4/h5-14,16-17H,15H2,1-4H3,(H,36,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544033
(CHEMBL4632854)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2cc(ccc2n1C)C(O)=O)-c1c(Cl)cccc1Cl |(66.09,-12.42,;66.72,-11.01,;68.25,-10.85,;65.82,-9.77,;64.28,-9.77,;63.79,-8.3,;65.04,-7.4,;66.29,-8.3,;67.76,-7.83,;68.9,-8.86,;70.37,-8.38,;71.5,-9.42,;72.97,-8.94,;73.3,-7.44,;72.14,-6.4,;70.68,-6.88,;74.75,-6.95,;76,-7.86,;77.24,-6.94,;78.74,-7.26,;79.77,-6.12,;79.28,-4.66,;77.78,-4.35,;76.77,-5.48,;75.23,-5.48,;74.32,-4.25,;81.28,-6.43,;82.3,-5.28,;81.76,-7.9,;65.03,-5.86,;66.37,-5.08,;67.71,-5.85,;66.37,-3.53,;65.03,-2.77,;63.7,-3.54,;63.7,-5.08,;62.36,-5.86,)| Show InChI InChI=1S/C28H23Cl2N3O4/c1-15(2)26-19(25(32-37-26)24-20(29)5-4-6-21(24)30)14-36-18-10-7-16(8-11-18)27-31-22-13-17(28(34)35)9-12-23(22)33(27)3/h4-13,15H,14H2,1-3H3,(H,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544013
(CHEMBL4638567)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(71.43,-43.38,;72.33,-44.62,;73.86,-44.45,;74.48,-43.05,;73.57,-41.81,;74.77,-45.7,;74.3,-47.17,;75.54,-48.07,;76.78,-47.16,;78.28,-47.47,;79.31,-46.33,;78.83,-44.86,;77.33,-44.56,;76.31,-45.7,;79.85,-43.71,;81.36,-44.03,;79.37,-42.25,;72.83,-47.65,;72.5,-49.16,;71.05,-49.63,;69.9,-48.6,;68.44,-49.07,;67.29,-48.04,;65.82,-48.52,;65.35,-49.99,;63.81,-49.99,;63.33,-48.52,;64.57,-47.61,;64.56,-46.07,;65.9,-45.29,;67.24,-46.06,;65.9,-43.74,;64.56,-42.98,;63.23,-43.75,;63.23,-45.29,;61.9,-46.07,;66.25,-51.23,;65.62,-52.64,;67.78,-51.07,;70.22,-47.1,;71.68,-46.61,)| Show InChI InChI=1S/C32H31Cl2N3O4/c1-5-21(6-2)37-27-16-20(32(38)39)12-15-26(27)35-31(37)19-10-13-22(14-11-19)40-17-23-29(36-41-30(23)18(3)4)28-24(33)8-7-9-25(28)34/h7-16,18,21H,5-6,17H2,1-4H3,(H,38,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.69E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544010
(CHEMBL4639724)Show SMILES CCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(73.99,-22.86,;73.37,-24.26,;74.28,-25.51,;73.8,-26.97,;75.05,-27.87,;76.29,-26.97,;77.79,-27.28,;78.82,-26.14,;78.34,-24.67,;76.84,-24.36,;75.82,-25.51,;79.36,-23.52,;80.86,-23.84,;78.87,-22.05,;72.34,-27.45,;72.01,-28.96,;70.56,-29.43,;69.41,-28.4,;67.95,-28.88,;66.8,-27.84,;65.33,-28.32,;64.86,-29.79,;63.32,-29.79,;62.84,-28.32,;64.09,-27.42,;64.08,-25.87,;65.42,-25.1,;66.75,-25.87,;65.41,-23.55,;64.07,-22.79,;62.74,-23.55,;62.74,-25.1,;61.41,-25.87,;65.76,-31.03,;65.14,-32.44,;67.29,-30.87,;69.72,-26.9,;71.19,-26.42,)| Show InChI InChI=1S/C29H25Cl2N3O4/c1-4-34-24-14-18(29(35)36)10-13-23(24)32-28(34)17-8-11-19(12-9-17)37-15-20-26(33-38-27(20)16(2)3)25-21(30)6-5-7-22(25)31/h5-14,16H,4,15H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544032
(CHEMBL4643030)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C)C(O)=O)-c1c(Cl)cccc1Cl |(35.01,-13.06,;35.63,-11.65,;37.16,-11.49,;34.73,-10.41,;33.19,-10.41,;32.72,-8.94,;33.96,-8.03,;35.21,-8.94,;36.67,-8.46,;37.82,-9.5,;39.28,-9.02,;40.43,-10.05,;41.88,-9.58,;42.21,-8.07,;41.06,-7.04,;39.6,-7.52,;43.67,-7.59,;44.92,-8.49,;46.16,-7.58,;47.66,-7.9,;48.69,-6.75,;48.2,-5.29,;46.71,-4.98,;45.69,-6.12,;44.15,-6.13,;43.24,-4.88,;49.22,-4.14,;50.73,-4.46,;48.74,-2.68,;33.95,-6.49,;35.29,-5.72,;36.62,-6.49,;35.28,-4.17,;33.95,-3.41,;32.62,-4.17,;32.61,-5.72,;31.28,-6.49,)| Show InChI InChI=1S/C28H23Cl2N3O4/c1-15(2)26-19(25(32-37-26)24-20(29)5-4-6-21(24)30)14-36-18-10-7-16(8-11-18)27-31-22-12-9-17(28(34)35)13-23(22)33(27)3/h4-13,15H,14H2,1-3H3,(H,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544030
(CHEMBL4642851)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCC(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(66.63,-16.15,;67.26,-14.74,;68.79,-14.58,;66.36,-13.5,;64.81,-13.5,;64.34,-12.03,;65.58,-11.12,;66.83,-12.03,;68.3,-11.55,;69.45,-12.58,;70.91,-12.11,;72.06,-13.14,;73.52,-12.67,;73.84,-11.16,;72.69,-10.12,;71.23,-10.61,;75.31,-10.68,;76.55,-11.58,;77.8,-10.67,;79.3,-10.98,;80.33,-9.84,;79.84,-8.37,;78.34,-8.07,;77.32,-9.21,;75.78,-9.21,;74.87,-7.96,;75.49,-6.56,;77.03,-6.4,;77.65,-5.01,;76.75,-3.76,;75.22,-3.92,;74.59,-5.33,;77.37,-2.37,;76.48,-1.12,;78.9,-2.21,;80.86,-7.22,;82.37,-7.54,;80.38,-5.76,;65.57,-9.58,;66.91,-8.8,;68.25,-9.57,;66.91,-7.25,;65.57,-6.49,;64.24,-7.25,;64.23,-8.8,;62.9,-9.58,)| Show InChI InChI=1S/C36H35Cl2N3O5/c1-20(2)34-27(33(40-46-34)32-28(37)5-4-6-29(32)38)19-45-26-14-11-24(12-15-26)35-39-30-16-13-25(36(43)44)17-31(30)41(35)18-22-7-9-23(10-8-22)21(3)42/h4-6,11-17,20,22-23H,7-10,18-19H2,1-3H3,(H,43,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544029
(CHEMBL4638244)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCN(CC1)C(C)=O)C(O)=O)-c1c(Cl)cccc1Cl |(8.01,-54.55,;8.64,-53.14,;10.17,-52.98,;7.73,-51.9,;6.19,-51.9,;5.72,-50.43,;6.96,-49.53,;8.21,-50.44,;9.68,-49.95,;10.82,-50.99,;12.29,-50.51,;13.44,-51.54,;14.89,-51.07,;15.22,-49.56,;14.06,-48.53,;12.6,-49.01,;16.69,-49.08,;17.93,-49.98,;19.17,-49.08,;20.67,-49.39,;21.7,-48.24,;21.22,-46.78,;19.72,-46.47,;18.7,-47.61,;17.16,-47.62,;16.25,-46.37,;16.87,-44.97,;15.96,-43.73,;14.44,-43.89,;13.82,-45.29,;14.72,-46.53,;13.53,-42.65,;14.15,-41.25,;12.01,-42.81,;22.24,-45.63,;23.75,-45.94,;21.76,-44.16,;6.95,-47.98,;8.29,-47.21,;9.63,-47.98,;8.29,-45.65,;6.95,-44.89,;5.62,-45.66,;5.61,-47.21,;4.28,-47.98,)| Show InChI InChI=1S/C34H32Cl2N4O5/c1-19(2)32-25(31(38-45-32)30-26(35)5-4-6-27(30)36)18-44-24-10-7-21(8-11-24)33-37-28-12-9-22(34(42)43)17-29(28)40(33)23-13-15-39(16-14-23)20(3)41/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,42,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544014
(CHEMBL4637834)Show SMILES CCCC(CCC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(12.15,-5.82,;13.68,-5.65,;14.58,-6.89,;16.11,-6.73,;16.73,-5.33,;15.82,-4.09,;16.44,-2.68,;17.02,-7.98,;16.55,-9.44,;17.79,-10.35,;19.03,-9.44,;20.53,-9.75,;21.56,-8.6,;21.08,-7.14,;19.58,-6.83,;18.56,-7.98,;22.1,-5.99,;23.61,-6.3,;21.62,-4.52,;15.08,-9.92,;14.75,-11.43,;13.3,-11.91,;12.15,-10.87,;10.68,-11.35,;9.54,-10.31,;8.07,-10.8,;7.6,-12.26,;6.05,-12.26,;5.58,-10.8,;6.82,-9.89,;6.81,-8.34,;8.15,-7.57,;9.49,-8.34,;8.15,-6.01,;6.81,-5.25,;5.48,-6.02,;5.47,-7.57,;4.14,-8.34,;8.5,-13.5,;7.87,-14.91,;10.03,-13.34,;12.46,-9.37,;13.93,-8.89,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-5-8-23(9-6-2)39-29-18-22(34(40)41)14-17-28(29)37-33(39)21-12-15-24(16-13-21)42-19-25-31(38-43-32(25)20(3)4)30-26(35)10-7-11-27(30)36/h7,10-18,20,23H,5-6,8-9,19H2,1-4H3,(H,40,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50544023
(CHEMBL4639094)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1F |(74.89,-22.95,;75.79,-24.19,;75.17,-25.59,;73.65,-25.75,;72.74,-24.51,;76.08,-26.84,;75.61,-28.3,;76.85,-29.2,;78.1,-28.3,;79.6,-28.61,;80.63,-27.46,;80.15,-26,;78.65,-25.69,;77.63,-26.83,;81.16,-24.85,;82.67,-25.16,;80.68,-23.38,;74.15,-28.78,;73.82,-30.29,;72.36,-30.76,;71.22,-29.73,;69.75,-30.21,;68.6,-29.17,;67.14,-29.65,;65.89,-28.74,;64.65,-29.65,;65.12,-31.12,;66.66,-31.12,;67.56,-32.36,;66.94,-33.77,;69.1,-32.2,;65.88,-27.2,;67.22,-26.43,;68.56,-27.2,;67.21,-24.87,;65.88,-24.11,;64.54,-24.88,;64.54,-26.43,;63.21,-27.2,;71.53,-28.23,;72.99,-27.75,;73.3,-26.24,)| Show InChI InChI=1S/C32H30Cl2FN3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM21724
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
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 |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544010
(CHEMBL4639724)Show SMILES CCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(73.99,-22.86,;73.37,-24.26,;74.28,-25.51,;73.8,-26.97,;75.05,-27.87,;76.29,-26.97,;77.79,-27.28,;78.82,-26.14,;78.34,-24.67,;76.84,-24.36,;75.82,-25.51,;79.36,-23.52,;80.86,-23.84,;78.87,-22.05,;72.34,-27.45,;72.01,-28.96,;70.56,-29.43,;69.41,-28.4,;67.95,-28.88,;66.8,-27.84,;65.33,-28.32,;64.86,-29.79,;63.32,-29.79,;62.84,-28.32,;64.09,-27.42,;64.08,-25.87,;65.42,-25.1,;66.75,-25.87,;65.41,-23.55,;64.07,-22.79,;62.74,-23.55,;62.74,-25.1,;61.41,-25.87,;65.76,-31.03,;65.14,-32.44,;67.29,-30.87,;69.72,-26.9,;71.19,-26.42,)| Show InChI InChI=1S/C29H25Cl2N3O4/c1-4-34-24-14-18(29(35)36)10-13-23(24)32-28(34)17-8-11-19(12-9-17)37-15-20-26(33-38-27(20)16(2)3)25-21(30)6-5-7-22(25)31/h5-14,16H,4,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544011
(CHEMBL4636869)Show SMILES CCCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(14.96,-41.67,;15.87,-42.9,;15.24,-44.31,;16.16,-45.56,;15.68,-47.02,;16.93,-47.92,;18.17,-47.01,;19.67,-47.33,;20.7,-46.18,;20.22,-44.72,;18.72,-44.41,;17.7,-45.55,;21.24,-43.56,;22.75,-43.88,;20.75,-42.1,;14.22,-47.5,;13.89,-49.01,;12.43,-49.48,;11.29,-48.45,;9.82,-48.93,;8.67,-47.89,;7.21,-48.37,;6.73,-49.84,;5.19,-49.84,;4.72,-48.37,;5.96,-47.46,;5.95,-45.92,;7.29,-45.15,;8.63,-45.92,;7.28,-43.59,;5.95,-42.83,;4.62,-43.6,;4.61,-45.15,;3.28,-45.92,;7.64,-51.08,;7.01,-52.49,;9.17,-50.92,;11.6,-46.95,;13.06,-46.46,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-4-14-35-25-15-19(30(36)37)10-13-24(25)33-29(35)18-8-11-20(12-9-18)38-16-21-27(34-39-28(21)17(2)3)26-22(31)6-5-7-23(26)32/h5-13,15,17H,4,14,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 96 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544012
(CHEMBL4632880)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C(C)C)C(O)=O)-c1c(Cl)cccc1Cl |(35.36,-53.52,;35.99,-52.11,;37.52,-51.95,;35.08,-50.87,;33.54,-50.87,;33.07,-49.4,;34.31,-48.49,;35.56,-49.4,;37.02,-48.92,;38.17,-49.95,;39.64,-49.48,;40.78,-50.51,;42.24,-50.04,;42.57,-48.53,;41.41,-47.49,;39.95,-47.98,;44.03,-48.05,;45.27,-48.95,;46.52,-48.04,;48.02,-48.36,;49.05,-47.21,;48.57,-45.75,;47.07,-45.44,;46.05,-46.58,;44.5,-46.58,;43.59,-45.34,;44.21,-43.93,;42.07,-45.5,;49.58,-44.59,;51.1,-44.91,;49.1,-43.13,;34.3,-46.95,;35.64,-46.17,;36.98,-46.95,;35.63,-44.62,;34.3,-43.86,;32.97,-44.63,;32.96,-46.18,;31.63,-46.95,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)6-5-7-23(26)32)15-38-20-11-8-18(9-12-20)29-33-24-13-10-19(30(36)37)14-25(24)35(29)17(3)4/h5-14,16-17H,15H2,1-4H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 57 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544013
(CHEMBL4638567)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(71.43,-43.38,;72.33,-44.62,;73.86,-44.45,;74.48,-43.05,;73.57,-41.81,;74.77,-45.7,;74.3,-47.17,;75.54,-48.07,;76.78,-47.16,;78.28,-47.47,;79.31,-46.33,;78.83,-44.86,;77.33,-44.56,;76.31,-45.7,;79.85,-43.71,;81.36,-44.03,;79.37,-42.25,;72.83,-47.65,;72.5,-49.16,;71.05,-49.63,;69.9,-48.6,;68.44,-49.07,;67.29,-48.04,;65.82,-48.52,;65.35,-49.99,;63.81,-49.99,;63.33,-48.52,;64.57,-47.61,;64.56,-46.07,;65.9,-45.29,;67.24,-46.06,;65.9,-43.74,;64.56,-42.98,;63.23,-43.75,;63.23,-45.29,;61.9,-46.07,;66.25,-51.23,;65.62,-52.64,;67.78,-51.07,;70.22,-47.1,;71.68,-46.61,)| Show InChI InChI=1S/C32H31Cl2N3O4/c1-5-21(6-2)37-27-16-20(32(38)39)12-15-26(27)35-31(37)19-10-13-22(14-11-19)40-17-23-29(36-41-30(23)18(3)4)28-24(33)8-7-9-25(28)34/h7-16,18,21H,5-6,17H2,1-4H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 27 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544014
(CHEMBL4637834)Show SMILES CCCC(CCC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(12.15,-5.82,;13.68,-5.65,;14.58,-6.89,;16.11,-6.73,;16.73,-5.33,;15.82,-4.09,;16.44,-2.68,;17.02,-7.98,;16.55,-9.44,;17.79,-10.35,;19.03,-9.44,;20.53,-9.75,;21.56,-8.6,;21.08,-7.14,;19.58,-6.83,;18.56,-7.98,;22.1,-5.99,;23.61,-6.3,;21.62,-4.52,;15.08,-9.92,;14.75,-11.43,;13.3,-11.91,;12.15,-10.87,;10.68,-11.35,;9.54,-10.31,;8.07,-10.8,;7.6,-12.26,;6.05,-12.26,;5.58,-10.8,;6.82,-9.89,;6.81,-8.34,;8.15,-7.57,;9.49,-8.34,;8.15,-6.01,;6.81,-5.25,;5.48,-6.02,;5.47,-7.57,;4.14,-8.34,;8.5,-13.5,;7.87,-14.91,;10.03,-13.34,;12.46,-9.37,;13.93,-8.89,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-5-8-23(9-6-2)39-29-18-22(34(40)41)14-17-28(29)37-33(39)21-12-15-24(16-13-21)42-19-25-31(38-43-32(25)20(3)4)30-26(35)10-7-11-27(30)36/h7,10-18,20,23H,5-6,8-9,19H2,1-4H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544015
(CHEMBL4641850)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(37.25,-13.03,;37.88,-11.63,;39.41,-11.47,;36.98,-10.38,;35.44,-10.38,;34.96,-8.92,;36.2,-8.01,;37.45,-8.92,;38.92,-8.44,;40.06,-9.47,;41.53,-9,;42.67,-10.03,;44.13,-9.56,;44.46,-8.05,;43.3,-7.01,;41.84,-7.5,;45.92,-7.57,;47.16,-8.47,;48.4,-7.56,;49.9,-7.87,;50.93,-6.73,;50.45,-5.27,;48.95,-4.96,;47.93,-6.1,;46.39,-6.1,;45.48,-4.86,;45.32,-3.32,;44.07,-4.24,;51.47,-4.11,;52.98,-4.43,;50.98,-2.65,;36.19,-6.47,;37.53,-5.69,;38.87,-6.47,;37.53,-4.14,;36.19,-3.38,;34.86,-4.15,;34.86,-5.69,;33.53,-6.47,)| Show InChI InChI=1S/C30H25Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)4-3-5-23(26)32)15-38-20-11-6-17(7-12-20)29-33-24-13-8-18(30(36)37)14-25(24)35(29)19-9-10-19/h3-8,11-14,16,19H,9-10,15H2,1-2H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 117 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544016
(CHEMBL4647235)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(67.23,-33.83,;67.86,-32.42,;69.39,-32.26,;66.96,-31.18,;65.41,-31.18,;64.94,-29.71,;66.18,-28.8,;67.43,-29.71,;68.89,-29.23,;70.04,-30.26,;71.51,-29.79,;72.65,-30.82,;74.11,-30.35,;74.43,-28.84,;73.28,-27.8,;71.82,-28.29,;75.9,-28.36,;77.14,-29.26,;78.38,-28.35,;79.88,-28.67,;80.91,-27.52,;80.42,-26.06,;78.93,-25.75,;77.91,-26.89,;76.37,-26.9,;75.46,-25.65,;73.95,-25.93,;72.78,-24.92,;72.84,-23.38,;74.08,-22.47,;75.58,-22.87,;76.19,-24.29,;81.44,-24.91,;82.95,-25.22,;80.96,-23.44,;66.17,-27.26,;67.51,-26.49,;68.85,-27.26,;67.51,-24.94,;66.17,-24.18,;64.84,-24.94,;64.84,-26.49,;63.51,-27.26,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)10-7-11-27(30)36)19-42-24-15-12-21(13-16-24)33-37-28-17-14-22(34(40)41)18-29(28)39(33)23-8-5-3-4-6-9-23/h7,10-18,20,23H,3-6,8-9,19H2,1-2H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 113 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544017
(CHEMBL4648303)Show SMILES CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(46.55,-42.95,;47.45,-44.19,;48.98,-44.02,;46.83,-45.59,;47.74,-46.84,;47.27,-48.3,;48.51,-49.2,;49.76,-48.3,;51.26,-48.61,;52.28,-47.46,;51.8,-46,;50.3,-45.69,;49.28,-46.83,;52.82,-44.85,;54.33,-45.16,;52.34,-43.38,;45.8,-48.78,;45.48,-50.29,;44.02,-50.76,;42.87,-49.73,;41.41,-50.21,;40.26,-49.17,;38.79,-49.66,;38.32,-51.12,;36.78,-51.12,;36.3,-49.65,;37.54,-48.75,;37.53,-47.2,;38.88,-46.43,;40.21,-47.2,;38.87,-44.87,;37.53,-44.11,;36.2,-44.88,;36.2,-46.43,;34.87,-47.2,;39.22,-52.36,;38.6,-53.77,;40.75,-52.2,;43.19,-48.23,;44.65,-47.75,)| Show InChI InChI=1S/C31H29Cl2N3O4/c1-17(2)15-36-26-14-20(31(37)38)10-13-25(26)34-30(36)19-8-11-21(12-9-19)39-16-22-28(35-40-29(22)18(3)4)27-23(32)6-5-7-24(27)33/h5-14,17-18H,15-16H2,1-4H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544018
(CHEMBL4632780)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC(C)(C)C)C(O)=O)-c1c(Cl)cccc1Cl |(67.86,-53.83,;68.48,-52.42,;70.01,-52.26,;67.58,-51.18,;66.04,-51.18,;65.56,-49.71,;66.8,-48.8,;68.05,-49.71,;69.52,-49.23,;70.67,-50.26,;72.13,-49.79,;73.28,-50.82,;74.74,-50.35,;75.06,-48.84,;73.91,-47.8,;72.45,-48.29,;76.53,-48.36,;77.77,-49.26,;79.02,-48.35,;80.52,-48.67,;81.54,-47.52,;81.06,-46.06,;79.56,-45.75,;78.54,-46.89,;77,-46.89,;76.09,-45.65,;76.71,-44.24,;75.81,-43,;78.24,-44.08,;77.46,-42.91,;82.08,-44.9,;83.59,-45.22,;81.6,-43.44,;66.8,-47.26,;68.14,-46.48,;69.47,-47.26,;68.13,-44.93,;66.79,-44.17,;65.46,-44.94,;65.46,-46.48,;64.13,-47.26,)| Show InChI InChI=1S/C32H31Cl2N3O4/c1-18(2)29-22(28(36-41-29)27-23(33)7-6-8-24(27)34)16-40-21-12-9-19(10-13-21)30-35-25-14-11-20(31(38)39)15-26(25)37(30)17-32(3,4)5/h6-15,18H,16-17H2,1-5H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544019
(CHEMBL4642737)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(8.79,-13.89,;9.42,-12.48,;10.95,-12.32,;8.52,-11.24,;6.97,-11.24,;6.5,-9.77,;7.74,-8.86,;8.99,-9.77,;10.46,-9.29,;11.61,-10.32,;13.07,-9.85,;14.22,-10.88,;15.67,-10.41,;16,-8.9,;14.85,-7.86,;13.38,-8.35,;17.47,-8.42,;18.71,-9.32,;19.95,-8.41,;21.45,-8.73,;22.48,-7.58,;22,-6.12,;20.5,-5.81,;19.48,-6.95,;17.94,-6.95,;17.03,-5.71,;17.65,-4.3,;18.89,-3.41,;17.48,-2.79,;23.02,-4.96,;24.53,-5.28,;22.54,-3.5,;7.73,-7.32,;9.07,-6.54,;10.41,-7.32,;9.07,-4.99,;7.73,-4.23,;6.4,-5,;6.4,-6.54,;5.07,-7.32,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)4-3-5-24(27)33)16-39-21-11-8-19(9-12-21)30-34-25-13-10-20(31(37)38)14-26(25)36(30)15-18-6-7-18/h3-5,8-14,17-18H,6-7,15-16H2,1-2H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544020
(CHEMBL4638213)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.95,-14.4,;37.58,-12.99,;39.11,-12.83,;36.68,-11.75,;35.13,-11.75,;34.66,-10.28,;35.9,-9.37,;37.15,-10.28,;38.62,-9.8,;39.76,-10.84,;41.23,-10.36,;42.38,-11.39,;43.83,-10.92,;44.16,-9.41,;43.01,-8.37,;41.54,-8.86,;45.63,-8.93,;46.87,-9.83,;48.11,-8.92,;49.61,-9.24,;50.64,-8.09,;50.16,-6.63,;48.66,-6.32,;47.64,-7.46,;46.1,-7.46,;45.19,-6.22,;45.81,-4.81,;47.34,-4.66,;47.96,-3.26,;47.07,-2.02,;45.54,-2.18,;44.91,-3.58,;51.18,-5.47,;52.69,-5.79,;50.7,-4.01,;35.89,-7.83,;37.23,-7.05,;38.57,-7.83,;37.23,-5.5,;35.89,-4.74,;34.56,-5.51,;34.56,-7.06,;33.23,-7.83,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)9-6-10-27(30)36)19-42-24-14-11-22(12-15-24)33-37-28-16-13-23(34(40)41)17-29(28)39(33)18-21-7-4-3-5-8-21/h6,9-17,20-21H,3-5,7-8,18-19H2,1-2H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544021
(CHEMBL4647755)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1-c1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(9.29,-32.89,;9.91,-31.48,;11.44,-31.32,;9.01,-30.24,;7.47,-30.24,;7,-28.78,;8.24,-27.87,;9.49,-28.78,;10.95,-28.29,;12.1,-29.33,;13.56,-28.85,;14.71,-29.88,;16.16,-29.41,;16.49,-27.9,;15.33,-26.87,;13.87,-27.35,;17.95,-27.43,;19.19,-28.33,;20.44,-27.42,;21.94,-27.73,;22.96,-26.59,;22.48,-25.12,;20.98,-24.82,;19.97,-25.96,;18.42,-25.96,;17.51,-24.71,;18.15,-23.31,;17.24,-22.06,;15.7,-22.22,;14.8,-20.99,;15.08,-23.64,;15.99,-24.88,;23.5,-23.97,;25.01,-24.29,;23.02,-22.51,;8.23,-26.33,;9.57,-25.55,;10.9,-26.32,;9.56,-24,;8.23,-23.24,;6.89,-24.01,;6.89,-25.55,;5.56,-26.32,)| Show InChI InChI=1S/C33H24Cl2FN3O4/c1-18(2)31-24(30(38-43-31)29-25(34)4-3-5-26(29)35)17-42-23-13-6-19(7-14-23)32-37-27-15-8-20(33(40)41)16-28(27)39(32)22-11-9-21(36)10-12-22/h3-16,18H,17H2,1-2H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544022
(CHEMBL4644859)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1Cc1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(37.39,-34.35,;38.01,-32.94,;39.55,-32.78,;37.11,-31.7,;35.57,-31.7,;35.09,-30.23,;36.34,-29.32,;37.58,-30.23,;39.05,-29.75,;40.2,-30.78,;41.67,-30.31,;42.81,-31.34,;44.27,-30.87,;44.6,-29.36,;43.44,-28.32,;41.98,-28.81,;46.06,-28.88,;47.3,-29.78,;48.55,-28.87,;50.05,-29.18,;51.08,-28.04,;50.59,-26.57,;49.09,-26.27,;48.07,-27.41,;46.53,-27.41,;45.62,-26.16,;46.24,-24.76,;47.77,-24.61,;48.39,-23.2,;47.49,-21.96,;48.1,-20.56,;45.95,-22.13,;45.34,-23.53,;51.61,-25.42,;53.12,-25.74,;51.13,-23.96,;36.33,-27.78,;37.67,-27,;39,-27.77,;37.66,-25.45,;36.32,-24.69,;34.99,-25.46,;34.99,-27,;33.66,-27.78,)| Show InChI InChI=1S/C34H26Cl2FN3O4/c1-19(2)32-25(31(39-44-32)30-26(35)4-3-5-27(30)36)18-43-24-13-8-21(9-14-24)33-38-28-15-10-22(34(41)42)16-29(28)40(33)17-20-6-11-23(37)12-7-20/h3-16,19H,17-18H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 105 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544023
(CHEMBL4639094)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1F |(74.89,-22.95,;75.79,-24.19,;75.17,-25.59,;73.65,-25.75,;72.74,-24.51,;76.08,-26.84,;75.61,-28.3,;76.85,-29.2,;78.1,-28.3,;79.6,-28.61,;80.63,-27.46,;80.15,-26,;78.65,-25.69,;77.63,-26.83,;81.16,-24.85,;82.67,-25.16,;80.68,-23.38,;74.15,-28.78,;73.82,-30.29,;72.36,-30.76,;71.22,-29.73,;69.75,-30.21,;68.6,-29.17,;67.14,-29.65,;65.89,-28.74,;64.65,-29.65,;65.12,-31.12,;66.66,-31.12,;67.56,-32.36,;66.94,-33.77,;69.1,-32.2,;65.88,-27.2,;67.22,-26.43,;68.56,-27.2,;67.21,-24.87,;65.88,-24.11,;64.54,-24.88,;64.54,-26.43,;63.21,-27.2,;71.53,-28.23,;72.99,-27.75,;73.3,-26.24,)| Show InChI InChI=1S/C32H30Cl2FN3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 69 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544024
(CHEMBL4637878)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1Cl |(15.67,-43.63,;16.57,-44.87,;18.1,-44.71,;18.72,-43.31,;17.81,-42.07,;19.01,-45.96,;18.53,-47.42,;19.78,-48.32,;21.02,-47.42,;22.52,-47.73,;23.55,-46.58,;23.07,-45.12,;21.57,-44.81,;20.55,-45.95,;24.09,-43.97,;25.6,-44.28,;23.6,-42.5,;17.07,-47.9,;16.74,-49.41,;15.28,-49.88,;14.14,-48.85,;12.67,-49.33,;11.53,-48.29,;10.06,-48.77,;9.58,-50.24,;8.04,-50.24,;7.57,-48.77,;8.81,-47.86,;8.8,-46.32,;10.14,-45.55,;11.48,-46.32,;10.14,-43.99,;8.8,-43.23,;7.47,-44,;7.46,-45.55,;6.14,-46.32,;10.49,-51.48,;9.86,-52.89,;12.02,-51.32,;14.45,-47.35,;15.91,-46.87,;16.23,-45.36,)| Show InChI InChI=1S/C32H30Cl3N3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544025
(CHEMBL4636623)Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(68.63,-53.77,;69.25,-52.36,;70.79,-52.2,;68.35,-51.11,;66.81,-51.11,;66.33,-49.65,;67.58,-48.74,;68.82,-49.65,;70.29,-49.17,;71.44,-50.2,;72.91,-49.73,;74.05,-50.76,;75.51,-50.28,;75.84,-48.77,;77.3,-48.3,;78.55,-49.2,;79.79,-48.29,;81.29,-48.6,;82.32,-47.46,;81.84,-45.99,;80.34,-45.68,;79.32,-46.83,;77.78,-46.83,;76.86,-45.58,;77.49,-44.18,;79.01,-44.02,;79.63,-42.62,;78.73,-41.38,;77.21,-41.54,;76.58,-42.95,;82.86,-44.84,;84.37,-45.15,;82.37,-43.37,;74.68,-47.74,;74.99,-46.23,;73.22,-48.22,;67.57,-47.19,;68.91,-46.42,;70.25,-47.19,;68.9,-44.86,;67.56,-44.1,;66.23,-44.87,;66.23,-46.42,;64.9,-47.19,)| Show InChI InChI=1S/C34H32Cl3N3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 66 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544010
(CHEMBL4639724)Show SMILES CCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(73.99,-22.86,;73.37,-24.26,;74.28,-25.51,;73.8,-26.97,;75.05,-27.87,;76.29,-26.97,;77.79,-27.28,;78.82,-26.14,;78.34,-24.67,;76.84,-24.36,;75.82,-25.51,;79.36,-23.52,;80.86,-23.84,;78.87,-22.05,;72.34,-27.45,;72.01,-28.96,;70.56,-29.43,;69.41,-28.4,;67.95,-28.88,;66.8,-27.84,;65.33,-28.32,;64.86,-29.79,;63.32,-29.79,;62.84,-28.32,;64.09,-27.42,;64.08,-25.87,;65.42,-25.1,;66.75,-25.87,;65.41,-23.55,;64.07,-22.79,;62.74,-23.55,;62.74,-25.1,;61.41,-25.87,;65.76,-31.03,;65.14,-32.44,;67.29,-30.87,;69.72,-26.9,;71.19,-26.42,)| Show InChI InChI=1S/C29H25Cl2N3O4/c1-4-34-24-14-18(29(35)36)10-13-23(24)32-28(34)17-8-11-19(12-9-17)37-15-20-26(33-38-27(20)16(2)3)25-21(30)6-5-7-22(25)31/h5-14,16H,4,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544011
(CHEMBL4636869)Show SMILES CCCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(14.96,-41.67,;15.87,-42.9,;15.24,-44.31,;16.16,-45.56,;15.68,-47.02,;16.93,-47.92,;18.17,-47.01,;19.67,-47.33,;20.7,-46.18,;20.22,-44.72,;18.72,-44.41,;17.7,-45.55,;21.24,-43.56,;22.75,-43.88,;20.75,-42.1,;14.22,-47.5,;13.89,-49.01,;12.43,-49.48,;11.29,-48.45,;9.82,-48.93,;8.67,-47.89,;7.21,-48.37,;6.73,-49.84,;5.19,-49.84,;4.72,-48.37,;5.96,-47.46,;5.95,-45.92,;7.29,-45.15,;8.63,-45.92,;7.28,-43.59,;5.95,-42.83,;4.62,-43.6,;4.61,-45.15,;3.28,-45.92,;7.64,-51.08,;7.01,-52.49,;9.17,-50.92,;11.6,-46.95,;13.06,-46.46,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-4-14-35-25-15-19(30(36)37)10-13-24(25)33-29(35)18-8-11-20(12-9-18)38-16-21-27(34-39-28(21)17(2)3)26-22(31)6-5-7-23(26)32/h5-13,15,17H,4,14,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.30 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544012
(CHEMBL4632880)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C(C)C)C(O)=O)-c1c(Cl)cccc1Cl |(35.36,-53.52,;35.99,-52.11,;37.52,-51.95,;35.08,-50.87,;33.54,-50.87,;33.07,-49.4,;34.31,-48.49,;35.56,-49.4,;37.02,-48.92,;38.17,-49.95,;39.64,-49.48,;40.78,-50.51,;42.24,-50.04,;42.57,-48.53,;41.41,-47.49,;39.95,-47.98,;44.03,-48.05,;45.27,-48.95,;46.52,-48.04,;48.02,-48.36,;49.05,-47.21,;48.57,-45.75,;47.07,-45.44,;46.05,-46.58,;44.5,-46.58,;43.59,-45.34,;44.21,-43.93,;42.07,-45.5,;49.58,-44.59,;51.1,-44.91,;49.1,-43.13,;34.3,-46.95,;35.64,-46.17,;36.98,-46.95,;35.63,-44.62,;34.3,-43.86,;32.97,-44.63,;32.96,-46.18,;31.63,-46.95,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)6-5-7-23(26)32)15-38-20-11-8-18(9-12-20)29-33-24-13-10-19(30(36)37)14-25(24)35(29)17(3)4/h5-14,16-17H,15H2,1-4H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.40 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544013
(CHEMBL4638567)Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(71.43,-43.38,;72.33,-44.62,;73.86,-44.45,;74.48,-43.05,;73.57,-41.81,;74.77,-45.7,;74.3,-47.17,;75.54,-48.07,;76.78,-47.16,;78.28,-47.47,;79.31,-46.33,;78.83,-44.86,;77.33,-44.56,;76.31,-45.7,;79.85,-43.71,;81.36,-44.03,;79.37,-42.25,;72.83,-47.65,;72.5,-49.16,;71.05,-49.63,;69.9,-48.6,;68.44,-49.07,;67.29,-48.04,;65.82,-48.52,;65.35,-49.99,;63.81,-49.99,;63.33,-48.52,;64.57,-47.61,;64.56,-46.07,;65.9,-45.29,;67.24,-46.06,;65.9,-43.74,;64.56,-42.98,;63.23,-43.75,;63.23,-45.29,;61.9,-46.07,;66.25,-51.23,;65.62,-52.64,;67.78,-51.07,;70.22,-47.1,;71.68,-46.61,)| Show InChI InChI=1S/C32H31Cl2N3O4/c1-5-21(6-2)37-27-16-20(32(38)39)12-15-26(27)35-31(37)19-10-13-22(14-11-19)40-17-23-29(36-41-30(23)18(3)4)28-24(33)8-7-9-25(28)34/h7-16,18,21H,5-6,17H2,1-4H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544014
(CHEMBL4637834)Show SMILES CCCC(CCC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(12.15,-5.82,;13.68,-5.65,;14.58,-6.89,;16.11,-6.73,;16.73,-5.33,;15.82,-4.09,;16.44,-2.68,;17.02,-7.98,;16.55,-9.44,;17.79,-10.35,;19.03,-9.44,;20.53,-9.75,;21.56,-8.6,;21.08,-7.14,;19.58,-6.83,;18.56,-7.98,;22.1,-5.99,;23.61,-6.3,;21.62,-4.52,;15.08,-9.92,;14.75,-11.43,;13.3,-11.91,;12.15,-10.87,;10.68,-11.35,;9.54,-10.31,;8.07,-10.8,;7.6,-12.26,;6.05,-12.26,;5.58,-10.8,;6.82,-9.89,;6.81,-8.34,;8.15,-7.57,;9.49,-8.34,;8.15,-6.01,;6.81,-5.25,;5.48,-6.02,;5.47,-7.57,;4.14,-8.34,;8.5,-13.5,;7.87,-14.91,;10.03,-13.34,;12.46,-9.37,;13.93,-8.89,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-5-8-23(9-6-2)39-29-18-22(34(40)41)14-17-28(29)37-33(39)21-12-15-24(16-13-21)42-19-25-31(38-43-32(25)20(3)4)30-26(35)10-7-11-27(30)36/h7,10-18,20,23H,5-6,8-9,19H2,1-4H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544015
(CHEMBL4641850)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CC1)C(O)=O)-c1c(Cl)cccc1Cl |(37.25,-13.03,;37.88,-11.63,;39.41,-11.47,;36.98,-10.38,;35.44,-10.38,;34.96,-8.92,;36.2,-8.01,;37.45,-8.92,;38.92,-8.44,;40.06,-9.47,;41.53,-9,;42.67,-10.03,;44.13,-9.56,;44.46,-8.05,;43.3,-7.01,;41.84,-7.5,;45.92,-7.57,;47.16,-8.47,;48.4,-7.56,;49.9,-7.87,;50.93,-6.73,;50.45,-5.27,;48.95,-4.96,;47.93,-6.1,;46.39,-6.1,;45.48,-4.86,;45.32,-3.32,;44.07,-4.24,;51.47,-4.11,;52.98,-4.43,;50.98,-2.65,;36.19,-6.47,;37.53,-5.69,;38.87,-6.47,;37.53,-4.14,;36.19,-3.38,;34.86,-4.15,;34.86,-5.69,;33.53,-6.47,)| Show InChI InChI=1S/C30H25Cl2N3O4/c1-16(2)28-21(27(34-39-28)26-22(31)4-3-5-23(26)32)15-38-20-11-6-17(7-12-20)29-33-24-13-8-18(30(36)37)14-25(24)35(29)19-9-10-19/h3-8,11-14,16,19H,9-10,15H2,1-2H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544026
(CHEMBL4637696)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1C1CCC1)C(O)=O)-c1c(Cl)cccc1Cl |(66.8,-13.31,;67.42,-11.9,;68.95,-11.74,;66.52,-10.66,;64.98,-10.66,;64.51,-9.2,;65.75,-8.29,;66.99,-9.2,;68.46,-8.72,;69.61,-9.75,;71.07,-9.28,;72.21,-10.31,;73.67,-9.83,;74,-8.32,;72.84,-7.29,;71.38,-7.78,;75.46,-7.85,;76.7,-8.75,;77.95,-7.84,;79.45,-8.15,;80.47,-7.01,;79.99,-5.55,;78.49,-5.24,;77.47,-6.38,;75.93,-6.38,;75.02,-5.13,;75.27,-3.6,;73.74,-3.37,;73.5,-4.89,;81.01,-4.39,;82.52,-4.71,;80.53,-2.93,;65.74,-6.75,;67.08,-5.97,;68.41,-6.74,;67.07,-4.42,;65.73,-3.66,;64.4,-4.43,;64.4,-5.97,;63.07,-6.75,)| Show InChI InChI=1S/C31H27Cl2N3O4/c1-17(2)29-22(28(35-40-29)27-23(32)7-4-8-24(27)33)16-39-21-12-9-18(10-13-21)30-34-25-14-11-19(31(37)38)15-26(25)36(30)20-5-3-6-20/h4,7-15,17,20H,3,5-6,16H2,1-2H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
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