BindingDB logo
myBDB logout

Patent code US10144729

Compile Data Set for Download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304498
PNG
(US10144729, Example 2b)
Show SMILES Clc1cc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)ccc1[C@@H]1C[C@H]1c1ccc(cc1)C(=O)NS(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C35H33Cl3N2O5S/c36-29-7-4-8-30(37)32(29)33-28(34(45-39-33)21-11-12-21)19-44-23-15-16-25(31(38)17-23)27-18-26(27)20-9-13-22(14-10-20)35(41)40-46(42,43)24-5-2-1-3-6-24/h4,7-10,13-17,21,24,26-27H,1-3,5-6,11-12,18-19H2,(H,40,41)/t26-,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304715
PNG
(US10144729, Example 2c)
Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc([C@@H]2C[C@H]2c2ccc(cc2)C(=O)NS(=O)(=O)C2CC2)c(Cl)c1
Show InChI InChI=1S/C32H27Cl3N2O5S/c33-26-2-1-3-27(34)29(26)30-25(31(42-36-30)18-6-7-18)16-41-20-10-13-22(28(35)14-20)24-15-23(24)17-4-8-19(9-5-17)32(38)37-43(39,40)21-11-12-21/h1-5,8-10,13-14,18,21,23-24H,6-7,11-12,15-16H2,(H,37,38)/t23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304716
PNG
(US10144729, Example 2d)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1c1ccc(OCc2c(noc2C2CC2)-c2c(Cl)cccc2Cl)cc1Cl
Show InChI InChI=1S/C39H36Cl3N3O5S/c1-39(2,3)24-11-16-27(17-12-24)51(47,48)45-38(46)43-25-13-9-22(10-14-25)29-20-30(29)28-18-15-26(19-34(28)42)49-21-31-36(44-50-37(31)23-7-8-23)35-32(40)5-4-6-33(35)41/h4-6,9-19,23,29-30H,7-8,20-21H2,1-3H3,(H2,43,45,46)/t29-,30-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304718
PNG
(US10144729, Example 1b)
Show SMILES CN(C)S(=O)(=O)NC(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl
Show InChI InChI=1S/C31H29Cl3N4O5S/c1-38(2)44(40,41)37-31(39)35-19-10-8-17(9-11-19)22-15-23(22)21-13-12-20(14-27(21)34)42-16-24-29(36-43-30(24)18-6-7-18)28-25(32)4-3-5-26(28)33/h3-5,8-14,18,22-23H,6-7,15-16H2,1-2H3,(H2,35,37,39)/t22-,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 5.50E+3n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304717
PNG
(US10144729, Example 1a)
Show SMILES CN(C)S(=O)(=O)NC(=O)c1ccc(cc1)[C@@H]1C[C@H]1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl
Show InChI InChI=1S/C31H28Cl3N3O5S/c1-37(2)43(39,40)36-31(38)19-10-6-17(7-11-19)22-15-23(22)21-13-12-20(14-27(21)34)41-16-24-29(35-42-30(24)18-8-9-18)28-25(32)4-3-5-26(28)33/h3-7,10-14,18,22-23H,8-9,15-16H2,1-2H3,(H,36,38)/t22-,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM304497
PNG
(US10144729, Example 2a)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(cc1)[C@@H]1C[C@H]1c1ccc(OCc2c(noc2C2CC2)-c2c(Cl)cccc2Cl)cc1Cl
Show InChI InChI=1S/C39H35Cl3N2O5S/c1-39(2,3)25-13-16-27(17-14-25)50(46,47)44-38(45)24-11-7-22(8-12-24)29-20-30(29)28-18-15-26(19-34(28)42)48-21-31-36(43-49-37(31)23-9-10-23)35-32(40)5-4-6-33(35)41/h4-8,11-19,23,29-30H,9-10,20-21H2,1-3H3,(H,44,45)/t29-,30-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 5.50E+3n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
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
GoogleScholar
AffyNet 
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%