Found 30 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 |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355021
(CHEMBL1835048)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2oc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(25.35,-27.64,;25.04,-29.14,;23.58,-29.63,;26.19,-30.17,;27.69,-29.84,;28.47,-31.17,;27.44,-32.32,;26.03,-31.7,;24.7,-32.48,;23.37,-31.71,;22.04,-32.49,;22.04,-34.04,;20.7,-34.81,;19.37,-34.04,;19.37,-32.5,;20.7,-31.72,;18.04,-34.81,;18,-36.34,;16.64,-37.07,;15.33,-36.28,;13.86,-36.72,;12.99,-35.46,;13.92,-34.24,;15.37,-34.74,;16.73,-34,;11.44,-35.43,;10.7,-34.08,;10.65,-36.74,;27.77,-33.83,;29.23,-34.29,;30.36,-33.25,;29.56,-35.79,;28.42,-36.83,;26.95,-36.36,;26.62,-34.86,;25.16,-34.38,)| Show InChI InChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 51 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355024
(CHEMBL1835050)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl |(25.45,-37.97,;25.13,-39.48,;23.67,-39.96,;26.28,-40.51,;27.79,-40.18,;28.56,-41.51,;27.54,-42.66,;26.13,-42.04,;24.8,-42.82,;23.46,-42.05,;22.13,-42.83,;22.13,-44.38,;20.8,-45.15,;19.46,-44.38,;19.47,-42.83,;20.79,-42.06,;18.13,-45.14,;18.09,-46.68,;16.73,-47.41,;15.43,-46.61,;13.96,-47.06,;13.08,-45.79,;14.01,-44.57,;15.46,-45.08,;16.82,-44.34,;11.54,-45.76,;10.8,-44.41,;10.74,-47.08,;27.86,-44.16,;29.32,-44.62,;30.46,-43.58,;29.65,-46.12,;28.51,-47.17,;27.04,-46.7,;26.72,-45.19,;25.25,-44.72,)| Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.70E+3 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355025
(CHEMBL1835051)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2CC(Cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(49.11,-38.14,;48.79,-39.65,;47.33,-40.13,;49.94,-40.68,;51.45,-40.35,;52.22,-41.68,;51.2,-42.83,;49.79,-42.21,;48.46,-42.99,;47.12,-42.22,;45.79,-43,;45.79,-44.55,;44.46,-45.32,;43.12,-44.55,;43.13,-43,;44.45,-42.23,;41.79,-45.31,;41.75,-46.85,;40.39,-47.58,;39.09,-46.79,;37.62,-47.23,;36.74,-45.97,;37.67,-44.74,;39.12,-45.25,;40.48,-44.51,;35.2,-45.94,;34.46,-44.58,;34.4,-47.25,;51.52,-44.34,;52.98,-44.8,;54.12,-43.76,;53.31,-46.3,;52.17,-47.34,;50.7,-46.87,;50.38,-45.37,;48.91,-44.89,)| Show InChI InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 490 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM30329
(Naphthoic acid-based analog, 1b)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-3.6,6.71,;-2.16,7.25,;-1.91,8.77,;-.97,6.27,;.52,6.66,;1.35,5.37,;.38,4.18,;-1.06,4.74,;-2.39,3.97,;-3.73,4.74,;-5.06,3.97,;-6.39,4.74,;-7.73,3.97,;-7.73,2.43,;-6.39,1.66,;-5.06,2.43,;-9.06,1.66,;-9.06,.12,;-10.39,-.65,;-11.73,.12,;-13.06,-.65,;-14.39,.12,;-14.39,1.66,;-13.06,2.43,;-11.73,1.66,;-10.39,2.43,;-13.06,-2.19,;-14.39,-2.96,;-11.73,-2.96,;.76,2.69,;-.28,1.55,;-1.78,1.89,;.18,.08,;1.68,-.26,;2.73,.88,;2.27,2.35,;3.31,3.48,)| Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 87 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355022
(CHEMBL1833985)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(4.85,-36.74,;4.54,-38.24,;3.07,-38.73,;5.69,-39.27,;7.19,-38.94,;7.97,-40.27,;6.94,-41.42,;5.53,-40.8,;4.2,-41.58,;2.86,-40.81,;1.53,-41.59,;1.54,-43.14,;.2,-43.91,;-1.13,-43.14,;-1.13,-41.6,;.2,-40.82,;-2.46,-43.91,;-2.5,-45.44,;-3.86,-46.17,;-5.17,-45.38,;-6.64,-45.82,;-7.52,-44.56,;-6.59,-43.33,;-5.13,-43.84,;-3.78,-43.1,;-9.06,-44.52,;-9.8,-43.17,;-9.87,-45.83,;7.27,-42.93,;8.73,-43.39,;9.86,-42.35,;9.06,-44.89,;7.92,-45.93,;6.45,-45.46,;6.12,-43.96,;4.66,-43.48,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 210 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355015
(CHEMBL1834967)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2C(CCCc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.61,-4.33,;20.29,-5.83,;18.83,-6.32,;21.44,-6.86,;22.95,-6.53,;23.72,-7.86,;22.7,-9.01,;21.29,-8.39,;19.96,-9.17,;18.62,-8.4,;17.29,-9.18,;17.3,-10.73,;15.96,-11.5,;14.63,-10.73,;14.63,-9.19,;15.96,-8.41,;13.29,-11.5,;13.3,-13.03,;11.97,-13.81,;10.63,-13.03,;9.3,-13.8,;7.96,-13.03,;7.96,-11.49,;9.29,-10.72,;10.63,-11.49,;11.96,-10.73,;9.31,-15.35,;7.97,-16.12,;10.64,-16.11,;23.02,-10.52,;24.48,-10.98,;25.62,-9.94,;24.82,-12.48,;23.67,-13.52,;22.2,-13.05,;21.88,-11.55,;20.41,-11.07,)| Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 750 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355018
(CHEMBL1835045)Show SMILES CC(C)c1onc(c1COc1ccc(Cn2ccc3ccc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(15.55,-27.25,;15.53,-28.79,;14.18,-29.54,;16.85,-29.58,;18.31,-29.08,;19.23,-30.3,;18.35,-31.57,;16.88,-31.12,;15.55,-31.9,;14.21,-31.13,;12.88,-31.91,;11.55,-31.14,;10.22,-31.91,;10.22,-33.46,;8.88,-34.23,;7.64,-33.32,;7.64,-31.78,;6.18,-31.3,;5.28,-32.54,;3.75,-32.7,;3.12,-34.09,;4.02,-35.34,;5.54,-35.18,;6.17,-33.79,;3.39,-36.75,;4.3,-38,;1.86,-36.91,;11.55,-34.23,;12.89,-33.46,;19.09,-32.92,;20.63,-32.94,;21.42,-31.62,;21.37,-34.28,;20.57,-35.61,;19.03,-35.58,;18.29,-34.23,;16.75,-34.19,)| Show InChI InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)4-3-5-24(26)31)16-36-21-10-6-18(7-11-21)15-33-13-12-19-8-9-20(29(34)35)14-25(19)33/h3-14,17H,15-16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 500 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355014
(CHEMBL1834966)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(O)=O)-c1c(Cl)cccc1Cl |(1.84,-3.97,;1.53,-5.48,;.06,-5.96,;2.68,-6.5,;4.18,-6.18,;4.96,-7.51,;3.93,-8.65,;2.52,-8.04,;1.19,-8.81,;-.15,-8.05,;-1.48,-8.82,;-1.47,-10.37,;-2.81,-11.14,;-4.14,-10.37,;-4.14,-8.83,;-2.81,-8.06,;-5.48,-11.14,;-5.63,-12.68,;-7.14,-13,;-7.91,-14.32,;-9.44,-14.33,;-10.22,-12.99,;-9.44,-11.66,;-7.9,-11.66,;-6.88,-10.52,;-7.14,-15.66,;-7.91,-16.99,;-5.6,-15.66,;4.26,-10.16,;5.72,-10.62,;6.85,-9.58,;6.05,-12.12,;4.91,-13.16,;3.44,-12.69,;3.11,-11.19,;1.65,-10.72,)| Show InChI InChI=1S/C27H21Cl2N3O4/c1-14(2)25-18(24(32-36-25)22-19(28)6-4-7-20(22)29)13-35-16-11-9-15(10-12-16)26-30-21-8-3-5-17(27(33)34)23(21)31-26/h3-12,14H,13H2,1-2H3,(H,30,31)(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.20E+3 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355025
(CHEMBL1835051)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2CC(Cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(49.11,-38.14,;48.79,-39.65,;47.33,-40.13,;49.94,-40.68,;51.45,-40.35,;52.22,-41.68,;51.2,-42.83,;49.79,-42.21,;48.46,-42.99,;47.12,-42.22,;45.79,-43,;45.79,-44.55,;44.46,-45.32,;43.12,-44.55,;43.13,-43,;44.45,-42.23,;41.79,-45.31,;41.75,-46.85,;40.39,-47.58,;39.09,-46.79,;37.62,-47.23,;36.74,-45.97,;37.67,-44.74,;39.12,-45.25,;40.48,-44.51,;35.2,-45.94,;34.46,-44.58,;34.4,-47.25,;51.52,-44.34,;52.98,-44.8,;54.12,-43.76,;53.31,-46.3,;52.17,-47.34,;50.7,-46.87,;50.38,-45.37,;48.91,-44.89,)| Show InChI InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 750 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355016
(CHEMBL1834968)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 24 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355021
(CHEMBL1835048)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2oc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(25.35,-27.64,;25.04,-29.14,;23.58,-29.63,;26.19,-30.17,;27.69,-29.84,;28.47,-31.17,;27.44,-32.32,;26.03,-31.7,;24.7,-32.48,;23.37,-31.71,;22.04,-32.49,;22.04,-34.04,;20.7,-34.81,;19.37,-34.04,;19.37,-32.5,;20.7,-31.72,;18.04,-34.81,;18,-36.34,;16.64,-37.07,;15.33,-36.28,;13.86,-36.72,;12.99,-35.46,;13.92,-34.24,;15.37,-34.74,;16.73,-34,;11.44,-35.43,;10.7,-34.08,;10.65,-36.74,;27.77,-33.83,;29.23,-34.29,;30.36,-33.25,;29.56,-35.79,;28.42,-36.83,;26.95,-36.36,;26.62,-34.86,;25.16,-34.38,)| Show InChI InChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 130 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355015
(CHEMBL1834967)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2C(CCCc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.61,-4.33,;20.29,-5.83,;18.83,-6.32,;21.44,-6.86,;22.95,-6.53,;23.72,-7.86,;22.7,-9.01,;21.29,-8.39,;19.96,-9.17,;18.62,-8.4,;17.29,-9.18,;17.3,-10.73,;15.96,-11.5,;14.63,-10.73,;14.63,-9.19,;15.96,-8.41,;13.29,-11.5,;13.3,-13.03,;11.97,-13.81,;10.63,-13.03,;9.3,-13.8,;7.96,-13.03,;7.96,-11.49,;9.29,-10.72,;10.63,-11.49,;11.96,-10.73,;9.31,-15.35,;7.97,-16.12,;10.64,-16.11,;23.02,-10.52,;24.48,-10.98,;25.62,-9.94,;24.82,-12.48,;23.67,-13.52,;22.2,-13.05,;21.88,-11.55,;20.41,-11.07,)| Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 550 | 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 | |
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
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355020
(CHEMBL1835046)Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(46.86,-16.34,;46.54,-17.84,;45.08,-18.32,;47.69,-18.87,;49.2,-18.54,;49.97,-19.87,;48.95,-21.02,;47.54,-20.4,;46.21,-21.18,;44.87,-20.41,;43.54,-21.19,;43.55,-22.74,;42.21,-23.51,;40.88,-22.74,;39.54,-23.51,;38.21,-22.74,;38.22,-21.2,;36.89,-20.43,;35.55,-21.2,;35.55,-22.74,;34.42,-23.78,;35.05,-25.17,;36.57,-25.01,;36.89,-23.51,;34.28,-26.52,;32.74,-26.52,;35.06,-27.85,;40.88,-21.19,;42.21,-20.42,;49.27,-22.53,;50.73,-22.99,;51.87,-21.95,;51.07,-24.49,;49.92,-25.53,;48.45,-25.06,;48.13,-23.56,;46.66,-23.08,)| Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 990 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355023
(CHEMBL1835049)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2[nH]c(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(47.02,-27.11,;46.71,-28.61,;45.25,-29.1,;47.86,-29.64,;49.36,-29.31,;50.14,-30.65,;49.11,-31.79,;47.7,-31.17,;46.37,-31.95,;45.04,-31.18,;43.7,-31.96,;43.71,-33.51,;42.37,-34.28,;41.04,-33.51,;41.04,-31.97,;42.37,-31.2,;39.71,-34.28,;39.67,-35.82,;38.31,-36.54,;37,-35.75,;35.53,-36.19,;34.66,-34.93,;35.59,-33.71,;37.04,-34.21,;38.4,-33.47,;33.11,-34.9,;32.37,-33.55,;32.31,-36.21,;49.44,-33.3,;50.9,-33.76,;52.03,-32.72,;51.23,-35.26,;50.09,-36.3,;48.62,-35.83,;48.29,-34.33,;46.83,-33.86,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 110 | 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) |
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
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355019
(CHEMBL1835047)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(5.08,-27.37,;4.77,-28.88,;3.31,-29.36,;5.92,-29.9,;7.42,-29.58,;8.2,-30.91,;7.17,-32.06,;5.77,-31.44,;4.43,-32.21,;3.1,-31.45,;1.77,-32.22,;1.77,-33.77,;.44,-34.55,;-.9,-33.78,;-.9,-32.23,;.43,-31.46,;-2.23,-34.54,;-2.27,-36.08,;-3.63,-36.81,;-4.94,-36.01,;-6.4,-36.45,;-7.28,-35.19,;-6.35,-33.97,;-4.9,-34.48,;-3.54,-33.74,;-8.82,-35.16,;-9.56,-33.81,;-9.62,-36.48,;7.5,-33.56,;8.96,-34.02,;10.1,-32.98,;9.29,-35.52,;8.15,-36.57,;6.68,-36.1,;6.35,-34.59,;4.89,-34.12,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 530 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355016
(CHEMBL1834968)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 21 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355019
(CHEMBL1835047)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(5.08,-27.37,;4.77,-28.88,;3.31,-29.36,;5.92,-29.9,;7.42,-29.58,;8.2,-30.91,;7.17,-32.06,;5.77,-31.44,;4.43,-32.21,;3.1,-31.45,;1.77,-32.22,;1.77,-33.77,;.44,-34.55,;-.9,-33.78,;-.9,-32.23,;.43,-31.46,;-2.23,-34.54,;-2.27,-36.08,;-3.63,-36.81,;-4.94,-36.01,;-6.4,-36.45,;-7.28,-35.19,;-6.35,-33.97,;-4.9,-34.48,;-3.54,-33.74,;-8.82,-35.16,;-9.56,-33.81,;-9.62,-36.48,;7.5,-33.56,;8.96,-34.02,;10.1,-32.98,;9.29,-35.52,;8.15,-36.57,;6.68,-36.1,;6.35,-34.59,;4.89,-34.12,)| Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 250 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355024
(CHEMBL1835050)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl |(25.45,-37.97,;25.13,-39.48,;23.67,-39.96,;26.28,-40.51,;27.79,-40.18,;28.56,-41.51,;27.54,-42.66,;26.13,-42.04,;24.8,-42.82,;23.46,-42.05,;22.13,-42.83,;22.13,-44.38,;20.8,-45.15,;19.46,-44.38,;19.47,-42.83,;20.79,-42.06,;18.13,-45.14,;18.09,-46.68,;16.73,-47.41,;15.43,-46.61,;13.96,-47.06,;13.08,-45.79,;14.01,-44.57,;15.46,-45.08,;16.82,-44.34,;11.54,-45.76,;10.8,-44.41,;10.74,-47.08,;27.86,-44.16,;29.32,-44.62,;30.46,-43.58,;29.65,-46.12,;28.51,-47.17,;27.04,-46.7,;26.72,-45.19,;25.25,-44.72,)| Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | n/a | n/a | 670 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM30329
(Naphthoic acid-based analog, 1b)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-3.6,6.71,;-2.16,7.25,;-1.91,8.77,;-.97,6.27,;.52,6.66,;1.35,5.37,;.38,4.18,;-1.06,4.74,;-2.39,3.97,;-3.73,4.74,;-5.06,3.97,;-6.39,4.74,;-7.73,3.97,;-7.73,2.43,;-6.39,1.66,;-5.06,2.43,;-9.06,1.66,;-9.06,.12,;-10.39,-.65,;-11.73,.12,;-13.06,-.65,;-14.39,.12,;-14.39,1.66,;-13.06,2.43,;-11.73,1.66,;-10.39,2.43,;-13.06,-2.19,;-14.39,-2.96,;-11.73,-2.96,;.76,2.69,;-.28,1.55,;-1.78,1.89,;.18,.08,;1.68,-.26,;2.73,.88,;2.27,2.35,;3.31,3.48,)| Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 68 | 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) |
Bile acid 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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 59 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355017
(CHEMBL1835044)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(3.55,-15.82,;3.24,-17.33,;1.78,-17.81,;4.39,-18.35,;5.89,-18.03,;6.67,-19.36,;5.64,-20.51,;4.23,-19.89,;2.9,-20.66,;1.57,-19.9,;.23,-20.67,;.24,-22.22,;-1.1,-23,;-2.43,-22.23,;-2.43,-20.68,;-1.1,-19.91,;-3.77,-22.99,;-3.76,-24.53,;-5.09,-25.3,;-6.43,-24.53,;-7.89,-25.01,;-8.8,-23.77,;-7.9,-22.52,;-6.43,-22.99,;-5.1,-22.22,;-8.37,-26.48,;-9.87,-26.8,;-7.34,-27.62,;5.97,-22.01,;7.43,-22.47,;8.56,-21.43,;7.76,-23.97,;6.62,-25.02,;5.15,-24.55,;4.82,-23.04,;3.36,-22.57,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 20 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355018
(CHEMBL1835045)Show SMILES CC(C)c1onc(c1COc1ccc(Cn2ccc3ccc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(15.55,-27.25,;15.53,-28.79,;14.18,-29.54,;16.85,-29.58,;18.31,-29.08,;19.23,-30.3,;18.35,-31.57,;16.88,-31.12,;15.55,-31.9,;14.21,-31.13,;12.88,-31.91,;11.55,-31.14,;10.22,-31.91,;10.22,-33.46,;8.88,-34.23,;7.64,-33.32,;7.64,-31.78,;6.18,-31.3,;5.28,-32.54,;3.75,-32.7,;3.12,-34.09,;4.02,-35.34,;5.54,-35.18,;6.17,-33.79,;3.39,-36.75,;4.3,-38,;1.86,-36.91,;11.55,-34.23,;12.89,-33.46,;19.09,-32.92,;20.63,-32.94,;21.42,-31.62,;21.37,-34.28,;20.57,-35.61,;19.03,-35.58,;18.29,-34.23,;16.75,-34.19,)| Show InChI InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)4-3-5-24(26)31)16-36-21-10-6-18(7-11-21)15-33-13-12-19-8-9-20(29(34)35)14-25(19)33/h3-14,17H,15-16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+3 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355020
(CHEMBL1835046)Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(46.86,-16.34,;46.54,-17.84,;45.08,-18.32,;47.69,-18.87,;49.2,-18.54,;49.97,-19.87,;48.95,-21.02,;47.54,-20.4,;46.21,-21.18,;44.87,-20.41,;43.54,-21.19,;43.55,-22.74,;42.21,-23.51,;40.88,-22.74,;39.54,-23.51,;38.21,-22.74,;38.22,-21.2,;36.89,-20.43,;35.55,-21.2,;35.55,-22.74,;34.42,-23.78,;35.05,-25.17,;36.57,-25.01,;36.89,-23.51,;34.28,-26.52,;32.74,-26.52,;35.06,-27.85,;40.88,-21.19,;42.21,-20.42,;49.27,-22.53,;50.73,-22.99,;51.87,-21.95,;51.07,-24.49,;49.92,-25.53,;48.45,-25.06,;48.13,-23.56,;46.66,-23.08,)| Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 190 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355017
(CHEMBL1835044)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(3.55,-15.82,;3.24,-17.33,;1.78,-17.81,;4.39,-18.35,;5.89,-18.03,;6.67,-19.36,;5.64,-20.51,;4.23,-19.89,;2.9,-20.66,;1.57,-19.9,;.23,-20.67,;.24,-22.22,;-1.1,-23,;-2.43,-22.23,;-2.43,-20.68,;-1.1,-19.91,;-3.77,-22.99,;-3.76,-24.53,;-5.09,-25.3,;-6.43,-24.53,;-7.89,-25.01,;-8.8,-23.77,;-7.9,-22.52,;-6.43,-22.99,;-5.1,-22.22,;-8.37,-26.48,;-9.87,-26.8,;-7.34,-27.62,;5.97,-22.01,;7.43,-22.47,;8.56,-21.43,;7.76,-23.97,;6.62,-25.02,;5.15,-24.55,;4.82,-23.04,;3.36,-22.57,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 31 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355022
(CHEMBL1833985)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(4.85,-36.74,;4.54,-38.24,;3.07,-38.73,;5.69,-39.27,;7.19,-38.94,;7.97,-40.27,;6.94,-41.42,;5.53,-40.8,;4.2,-41.58,;2.86,-40.81,;1.53,-41.59,;1.54,-43.14,;.2,-43.91,;-1.13,-43.14,;-1.13,-41.6,;.2,-40.82,;-2.46,-43.91,;-2.5,-45.44,;-3.86,-46.17,;-5.17,-45.38,;-6.64,-45.82,;-7.52,-44.56,;-6.59,-43.33,;-5.13,-43.84,;-3.78,-43.1,;-9.06,-44.52,;-9.8,-43.17,;-9.87,-45.83,;7.27,-42.93,;8.73,-43.39,;9.86,-42.35,;9.06,-44.89,;7.92,-45.93,;6.45,-45.46,;6.12,-43.96,;4.66,-43.48,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 140 | 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 | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355023
(CHEMBL1835049)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2[nH]c(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(47.02,-27.11,;46.71,-28.61,;45.25,-29.1,;47.86,-29.64,;49.36,-29.31,;50.14,-30.65,;49.11,-31.79,;47.7,-31.17,;46.37,-31.95,;45.04,-31.18,;43.7,-31.96,;43.71,-33.51,;42.37,-34.28,;41.04,-33.51,;41.04,-31.97,;42.37,-31.2,;39.71,-34.28,;39.67,-35.82,;38.31,-36.54,;37,-35.75,;35.53,-36.19,;34.66,-34.93,;35.59,-33.71,;37.04,-34.21,;38.4,-33.47,;33.11,-34.9,;32.37,-33.55,;32.31,-36.21,;49.44,-33.3,;50.9,-33.76,;52.03,-32.72,;51.23,-35.26,;50.09,-36.3,;48.62,-35.83,;48.29,-34.33,;46.83,-33.86,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 88 | 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) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355014
(CHEMBL1834966)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(O)=O)-c1c(Cl)cccc1Cl |(1.84,-3.97,;1.53,-5.48,;.06,-5.96,;2.68,-6.5,;4.18,-6.18,;4.96,-7.51,;3.93,-8.65,;2.52,-8.04,;1.19,-8.81,;-.15,-8.05,;-1.48,-8.82,;-1.47,-10.37,;-2.81,-11.14,;-4.14,-10.37,;-4.14,-8.83,;-2.81,-8.06,;-5.48,-11.14,;-5.63,-12.68,;-7.14,-13,;-7.91,-14.32,;-9.44,-14.33,;-10.22,-12.99,;-9.44,-11.66,;-7.9,-11.66,;-6.88,-10.52,;-7.14,-15.66,;-7.91,-16.99,;-5.6,-15.66,;4.26,-10.16,;5.72,-10.62,;6.85,-9.58,;6.05,-12.12,;4.91,-13.16,;3.44,-12.69,;3.11,-11.19,;1.65,-10.72,)| Show InChI InChI=1S/C27H21Cl2N3O4/c1-14(2)25-18(24(32-36-25)22-19(28)6-4-7-20(22)29)13-35-16-11-9-15(10-12-16)26-30-21-8-3-5-17(27(33)34)23(21)31-26/h3-12,14H,13H2,1-2H3,(H,30,31)(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30E+3 | 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 | |
Bile acid 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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 65 | 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) |
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