Found 13 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)) | BDBM50011812
(CHEMBL3263248)Show SMILES OC(=O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C26H20N2O4/c29-24(21-14-13-18-5-1-2-6-20(18)15-21)28-23-8-4-3-7-22(23)25(30)27-16-17-9-11-19(12-10-17)26(31)32/h1-15H,16H2,(H,27,30)(H,28,29)(H,31,32) | 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 | 1.30E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
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 | 15 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011819
(CHEMBL3263244)Show SMILES OC(=O)CCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C23H22N2O4/c26-21(27)11-5-6-14-24-23(29)19-9-3-4-10-20(19)25-22(28)18-13-12-16-7-1-2-8-17(16)15-18/h1-4,7-10,12-13,15H,5-6,11,14H2,(H,24,29)(H,25,28)(H,26,27) | 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 | 8.30E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011810
(CHEMBL3263246)Show SMILES OC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C25H18N2O4/c28-23(19-10-9-16-5-1-2-6-18(16)15-19)27-22-8-4-3-7-21(22)24(29)26-20-13-11-17(12-14-20)25(30)31/h1-15H,(H,26,29)(H,27,28)(H,30,31) | 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 |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011814
(CHEMBL3262946)Show InChI InChI=1S/C20H22N2O4/c1-2-14-9-11-15(12-10-14)19(25)22-17-7-4-3-6-16(17)20(26)21-13-5-8-18(23)24/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,26)(H,22,25)(H,23,24) | 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 | 5.80E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011815
(CHEMBL3262947)Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC(O)=O Show InChI InChI=1S/C22H26N2O4/c1-22(2,3)16-12-10-15(11-13-16)20(27)24-18-8-5-4-7-17(18)21(28)23-14-6-9-19(25)26/h4-5,7-8,10-13H,6,9,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26) | 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 | 2.50E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011818
(CHEMBL3263243)Show SMILES COC(=O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C23H22N2O4/c1-29-21(26)11-6-14-24-23(28)19-9-4-5-10-20(19)25-22(27)18-13-12-16-7-2-3-8-17(16)15-18/h2-5,7-10,12-13,15H,6,11,14H2,1H3,(H,24,28)(H,25,27) | 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 | 7.10E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011809
(CHEMBL3263245)Show SMILES OC(=O)CCCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C24H24N2O4/c27-22(28)12-2-1-7-15-25-24(30)20-10-5-6-11-21(20)26-23(29)19-14-13-17-8-3-4-9-18(17)16-19/h3-6,8-11,13-14,16H,1-2,7,12,15H2,(H,25,30)(H,26,29)(H,27,28) | 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 | 4.40E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011817
(CHEMBL3263240)Show InChI InChI=1S/C20H20N2O4/c23-18(13-12-15-7-2-1-3-8-15)22-17-10-5-4-9-16(17)20(26)21-14-6-11-19(24)25/h1-5,7-10,12-13H,6,11,14H2,(H,21,26)(H,22,23)(H,24,25)/b13-12+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 720 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011811
(CHEMBL3263247)Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1 Show InChI InChI=1S/C25H18N2O4/c28-23(18-13-12-16-6-1-2-7-17(16)14-18)27-22-11-4-3-10-21(22)24(29)26-20-9-5-8-19(15-20)25(30)31/h1-15H,(H,26,29)(H,27,28)(H,30,31) | 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 | 1.50E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011813
(CHEMBL3263249)Show SMILES OC(=O)Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C26H20N2O4/c29-24(30)15-17-9-13-21(14-10-17)27-26(32)22-7-3-4-8-23(22)28-25(31)20-12-11-18-5-1-2-6-19(18)16-20/h1-14,16H,15H2,(H,27,32)(H,28,31)(H,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
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 | 900 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50011816
(CHEMBL3263236)Show SMILES OC(=O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C22H20N2O4/c25-20(26)10-5-13-23-22(28)18-8-3-4-9-19(18)24-21(27)17-12-11-15-6-1-2-7-16(15)14-17/h1-4,6-9,11-12,14H,5,10,13H2,(H,23,28)(H,24,27)(H,25,26) | 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 | 8.55E+3 | n/a | n/a | n/a | n/a |
Goethe-University Frankfurt
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 22: 2447-60 (2014)
Article DOI: 10.1016/j.bmc.2014.02.053
BindingDB Entry DOI: 10.7270/Q2Z89DZ0 |
More data for this
Ligand-Target Pair | |
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