Found 12 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)) | BDBM50394415
(CHEMBL2158166)Show SMILES Oc1ccc(cc1)C(=O)OCC(=O)Nc1sc2CCCCc2c1C(=O)c1ccccc1 Show InChI InChI=1S/C24H21NO5S/c26-17-12-10-16(11-13-17)24(29)30-14-20(27)25-23-21(18-8-4-5-9-19(18)31-23)22(28)15-6-2-1-3-7-15/h1-3,6-7,10-13,26H,4-5,8-9,14H2,(H,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.77E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Antagonist activity at GST-tagged FXRalpha ligand binding domain assessed as inhibition of CDCA-induced biotinylated SRC1 binding after 30 mins by HT... |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394416
(CHEMBL2158165)Show SMILES C[C@@H]1CCc2c(C1)sc1nc(CN3CCOCC3)nc(N[C@H](c3ccccc3)c3ccccn3)c21 |r| Show InChI InChI=1S/C28H31N5OS/c1-19-10-11-21-23(17-19)35-28-25(21)27(30-24(31-28)18-33-13-15-34-16-14-33)32-26(20-7-3-2-4-8-20)22-9-5-6-12-29-22/h2-9,12,19,26H,10-11,13-18H2,1H3,(H,30,31,32)/t19-,26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Antagonist activity at GST-tagged FXRalpha ligand binding domain assessed as inhibition of CDCA-induced biotinylated SRC1 binding after 30 mins by HT... |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50167245
((E)-3-{3-[Cyclohexanecarbonyl-(8-methoxy-2,2-dimet...)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc2C=CC(C)(C)Oc2c1OC)C(=O)C1CCCCC1 |c:19| Show InChI InChI=1S/C30H35NO5/c1-30(2)18-17-22-14-15-24(27(35-4)28(22)36-30)20-31(29(33)23-10-6-5-7-11-23)25-12-8-9-21(19-25)13-16-26(32)34-3/h8-9,12-19,23H,5-7,10-11,20H2,1-4H3/b16-13+ | 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 | 358 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394413
(CHEMBL2158162)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(\C=C\c2ccccc2)cc1)C(=O)C1CCCCC1 Show InChI InChI=1S/C32H33NO3/c1-36-31(34)22-21-27-11-8-14-30(23-27)33(32(35)29-12-6-3-7-13-29)24-28-19-17-26(18-20-28)16-15-25-9-4-2-5-10-25/h2,4-5,8-11,14-23,29H,3,6-7,12-13,24H2,1H3/b16-15+,22-21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 36 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394412
(CHEMBL2158161)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccccc1OC)C(=O)C(C)C Show InChI InChI=1S/C28H29NO4/c1-20(2)28(31)29(24-9-7-8-21(18-24)14-17-27(30)33-4)19-22-12-15-23(16-13-22)25-10-5-6-11-26(25)32-3/h5-18,20H,19H2,1-4H3/b17-14+ | 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 | 377 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50167161
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1 Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Similars
| MMDB
Article
PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50167176
((E)-3-{3-[(4-Benzo[1,3]dioxol-5-yl-benzyl)-cyclohe...)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc2OCOc2c1)C(=O)C1CCCCC1 Show InChI InChI=1S/C31H31NO5/c1-35-30(33)17-12-22-6-5-9-27(18-22)32(31(34)25-7-3-2-4-8-25)20-23-10-13-24(14-11-23)26-15-16-28-29(19-26)37-21-36-28/h5-6,9-19,25H,2-4,7-8,20-21H2,1H3/b17-12+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 38 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
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 |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394417
(CHEMBL2158164)Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2n(C)cc(C(O)=O)c2c1)-c1c(Cl)cncc1Cl |(3.38,5.36,;3.39,3.82,;2.01,3.15,;4.67,2.96,;6.12,3.49,;7.06,2.27,;6.2,1,;4.73,1.42,;3.51,.47,;2.17,1.23,;.84,.46,;-.5,1.22,;-1.83,.44,;-1.81,-1.09,;-.48,-1.86,;-.48,-3.4,;.85,-1.08,;-3.14,-1.86,;-3.14,-3.41,;-4.48,-4.18,;-5.81,-3.41,;-7.27,-3.89,;-7.74,-5.36,;-8.18,-2.65,;-7.28,-1.41,;-7.76,.06,;-6.74,1.21,;-9.27,.37,;-5.82,-1.88,;-4.48,-1.1,;6.97,-.33,;8.5,-.33,;9.27,1,;9.27,-1.66,;8.5,-3,;6.96,-3,;6.19,-1.66,;4.65,-1.66,)| Show InChI InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-7-19(16(3)9-18)17-5-8-25-20(10-17)21(29(35)36)13-34(25)4/h5-13,15H,14H2,1-4H3,(H,35,36) | 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 | 94 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394414
(CHEMBL2158163)Show SMILES NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C23H20ClN3O3/c24-18-10-6-17(7-11-18)22(29)27-20(14-15-4-2-1-3-5-15)23(30)26-19-12-8-16(9-13-19)21(25)28/h1-13,20H,14H2,(H2,25,28)(H,26,30)(H,27,29)/t20-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXRalpha expressed in HEK293 cells assessed as increase in transcriptional activity after 18 hrs by luciferase reporter gene assa... |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394411
(CHEMBL2158160)Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)C(C)(C)C)C(=O)C(C)C Show InChI InChI=1S/C31H35NO3/c1-22(2)30(34)32(28-9-7-8-23(20-28)12-19-29(33)35-6)21-24-10-13-25(14-11-24)26-15-17-27(18-16-26)31(3,4)5/h7-20,22H,21H2,1-6H3/b19-12+ | 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 | 343 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at FXR |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50394414
(CHEMBL2158163)Show SMILES NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C23H20ClN3O3/c24-18-10-6-17(7-11-18)22(29)27-20(14-15-4-2-1-3-5-15)23(30)26-19-12-8-16(9-13-19)21(25)28/h1-13,20H,14H2,(H2,25,28)(H,26,30)(H,27,29)/t20-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.29E+4 | n/a | n/a | n/a | n/a |
East China University of Science and Technology
Curated by ChEMBL
| Assay Description
Agonist activity at GST-tagged FXRalpha ligand binding domain assessed as biotinylated SRC1 binding after 30 mins by HTRF assay |
Bioorg Med Chem Lett 22: 6848-53 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9 |
More data for this
Ligand-Target Pair | |
Search and Browse
