Found 6 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)) | BDBM50117091
((R)-4-((3R,6R,7R,10S,13R)-3,7-Dihydroxy-6,10,13-tr...)Show SMILES C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C25H42O4/c1-14(5-8-21(27)28)17-6-7-18-22-19(10-12-24(17,18)3)25(4)11-9-16(26)13-20(25)15(2)23(22)29/h14-20,22-23,26,29H,5-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17?,18?,19?,20?,22?,23-,24-,25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 750 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21675
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
PubMed
| n/a | n/a | n/a | n/a | 99 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21674
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
PubMed
| n/a | n/a | n/a | n/a | 8.66E+3 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
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
PubMed
| n/a | n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50117093
((R)-4-((3R,6R,7R,10S,13R)-3,7-Dihydroxy-10,13-dime...)Show SMILES CCC[C@H]1[C@@H](O)C2C3CCC([C@H](C)CCC(O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)CC12 Show InChI InChI=1S/C27H46O4/c1-5-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)30)8-9-20(26)24(21)25(18)31/h16-22,24-25,28,31H,5-15H2,1-4H3,(H,29,30)/t16-,17-,18-,19?,20?,21?,22?,24?,25-,26-,27-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.11E+3 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50117094
((R)-4-((3R,6R,7R,10S,13R)-6-Benzyl-3,7-dihydroxy-1...)Show SMILES C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)[C@H](Cc4ccccc4)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C31H46O4/c1-19(9-12-27(33)34)23-10-11-24-28-25(14-16-30(23,24)2)31(3)15-13-21(32)18-26(31)22(29(28)35)17-20-7-5-4-6-8-20/h4-8,19,21-26,28-29,32,35H,9-18H2,1-3H3,(H,33,34)/t19-,21-,22-,23?,24?,25?,26?,28?,29-,30-,31-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Effective concentration against Farnesoid X receptor (FXR) |
J Med Chem 45: 3569-72 (2002)
BindingDB Entry DOI: 10.7270/Q25D8SKG |
More data for this
Ligand-Target Pair | |
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