Found 340 hits Enz. Inhib. hit(s) with all data for entry = 9425 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)) | BDBM465384
(US10793568, Compound I-3)Show SMILES Cc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O |wU:16.20,12.14,wD:14.15,THB:17:16:11.10:13,7:10:16.15:13,(-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;5.33,1.54,;4,3.85,)| Show InChI InChI=1S/C28H23Cl2N3O5S/c1-12-7-14(26(34)35)9-20-23(12)31-28(39-20)33-11-15-8-16(33)10-19(15)37-27(36)22-24(32-38-25(22)13-5-6-13)21-17(29)3-2-4-18(21)30/h2-4,7,9,13,15-16,19H,5-6,8,10-11H2,1H3,(H,34,35)/t15-,16-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465382
(US10793568, Compound I-1)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.23,15.17,wD:17.18,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H20Cl2FN3O5S/c28-15-2-1-3-16(29)20(15)23-21(24(38-32-23)11-4-5-11)26(36)37-18-9-14-6-13(18)10-33(14)27-31-22-17(30)7-12(25(34)35)8-19(22)39-27/h1-3,7-8,11,13-14,18H,4-6,9-10H2,(H,34,35)/t13-,14-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 39.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465383
(US10793568, Compound I-2)Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:16.17,wD:18.22,14.16,THB:19:18:13.12:15,8:12:18.17:15,(4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-.97,-5.02,;-2.6,-5.59,;-3.18,-7.03,;-2.76,-4.19,;-4.04,-3.19,;-3.61,-4.54,;-4.93,-5.33,;-6.27,-4.57,;-6.3,-3.04,;-7.6,-5.36,;-7.73,-6.9,;-9.24,-7.24,;-10.03,-5.92,;-9.01,-4.76,;-9.35,-3.26,;-8.23,-2.21,;-6.75,-2.66,;-8.57,-.71,;-10.04,-.25,;-11.17,-1.3,;-10.83,-2.8,;-11.96,-3.85,;-6.58,-7.91,;-5.06,-8.21,;-6.08,-9.37,)| Show InChI InChI=1S/C27H21Cl2N3O5S/c28-16-2-1-3-17(29)21(16)23-22(24(37-31-23)12-4-5-12)26(35)36-19-10-15-8-14(19)11-32(15)27-30-18-7-6-13(25(33)34)9-20(18)38-27/h1-3,6-7,9,12,14-15,19H,4-5,8,10-11H2,(H,33,34)/t14-,15-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 50.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465385
(US10793568, Compound I-4)Show SMILES OC(=O)c1cc(C2CC2)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.21,21.26,wD:17.20,TLB:22:21:15.16:18,11:15:20.21:18,(-1.33,3.85,;-1.33,2.31,;-2.67,1.54,;,1.54,;;1.33,-.77,;1.33,-2.31,;2.1,-3.64,;.56,-3.64,;2.67,,;4.13,-.48,;5.04,.77,;4.13,2.02,;2.67,1.54,;1.33,2.31,;6.58,.77,;6.89,-.6,;7.48,.91,;5.67,3.13,;6.91,2.19,;8.59,2.54,;8.96,1.3,;10.31,.55,;11.63,1.34,;11.6,2.88,;12.97,.59,;13.16,-.94,;14.67,-1.23,;15.42,.11,;14.37,1.24,;14.67,2.75,;16.13,3.25,;17.28,2.23,;16.42,4.76,;15.26,5.77,;13.81,5.27,;13.51,3.76,;12.05,3.27,;12.03,-1.98,;11.57,-3.46,;10.53,-2.33,)| Show InChI InChI=1S/C30H25Cl2N3O5S/c31-19-2-1-3-20(32)23(19)26-24(27(40-34-26)14-6-7-14)29(38)39-21-11-17-8-16(21)12-35(17)30-33-25-18(13-4-5-13)9-15(28(36)37)10-22(25)41-30/h1-3,9-10,13-14,16-17,21H,4-8,11-12H2,(H,36,37)/t16-,17-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 50.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465386
(US10793568, Compound I-5)Show SMILES OC(=O)c1cc(c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(F)(F)F |wU:18.22,14.16,wD:16.17,THB:19:18:13.12:15,8:12:18.17:15,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;-1.33,2.31,;-2.67,3.08,;-.56,3.64,;-2.1,.98,)| Show InChI InChI=1S/C28H20Cl2F3N3O5S/c29-16-2-1-3-17(30)20(16)23-21(24(41-35-23)11-4-5-11)26(39)40-18-9-14-6-13(18)10-36(14)27-34-22-15(28(31,32)33)7-12(25(37)38)8-19(22)42-27/h1-3,7-8,11,13-14,18H,4-6,9-10H2,(H,37,38)/t13-,14-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 63.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465387
(US10793568, Compound I-6)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:23.27,19.21,wD:21.22,THB:24:23:18.17:20,13:17:23.22:20,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;-1.33,3.85,;.21,3.85,;-2.87,3.85,;-1.33,5.39,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C28H20Cl2F3N3O6S/c29-15-2-1-3-16(30)20(15)23-21(24(42-35-23)11-4-5-11)26(39)40-17-9-14-6-13(17)10-36(14)27-34-22-18(41-28(31,32)33)7-12(25(37)38)8-19(22)43-27/h1-3,7-8,11,13-14,17H,4-6,9-10H2,(H,37,38)/t13-,14-,17+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465388
(US10793568, Compound I-7)Show SMILES OC(=O)c1cc(OCC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:24.28,20.22,wD:22.23,THB:25:24:19.18:21,14:18:24.23:21,(4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;-1.33,3.85,;-2.67,4.62,;-4,5.39,;-1.9,5.95,;-3.44,3.29,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C29H22Cl2F3N3O6S/c30-16-2-1-3-17(31)21(16)24-22(25(43-36-24)12-4-5-12)27(40)42-18-9-15-6-14(18)10-37(15)28-35-23-19(41-11-29(32,33)34)7-13(26(38)39)8-20(23)44-28/h1-3,7-8,12,14-15,18H,4-6,9-11H2,(H,38,39)/t14-,15-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 39.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465389
(US10793568, Compound I-8)Show SMILES CCOc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O |wU:18.22,14.16,wD:16.17,THB:19:18:13.12:15,9:12:18.17:15,(-2.67,4.62,;-1.33,3.85,;-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;5.33,1.54,;4,3.85,)| Show InChI InChI=1S/C29H25Cl2N3O6S/c1-2-38-20-9-14(27(35)36)10-21-24(20)32-29(41-21)34-12-15-8-16(34)11-19(15)39-28(37)23-25(33-40-26(23)13-6-7-13)22-17(30)4-3-5-18(22)31/h3-5,9-10,13,15-16,19H,2,6-8,11-12H2,1H3,(H,35,36)/t15-,16-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465390
(US10793568, Compound I-9)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1ccccc1C(F)(F)F)C1CC1 |THB:24:23:18.17:20,13:17:23.22:20| Show InChI InChI=1S/C29H21F6N3O6S/c30-28(31,32)17-4-2-1-3-16(17)22-21(24(44-37-22)12-5-6-12)26(41)42-18-10-15-7-14(18)11-38(15)27-36-23-19(43-29(33,34)35)8-13(25(39)40)9-20(23)45-27/h1-4,8-9,12,14-15,18H,5-7,10-11H2,(H,39,40)/t14-,15-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 79.4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465391
(US10793568, Compound I-10)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(noc1C1(F)CC1)-c1c(Cl)cccc1Cl |wU:19.23,15.17,wD:17.18,THB:9:13:19.18:16,20:19:14.13:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;,1.54,;-1.33,2.31,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;1.72,-10.95,;1.22,-12.41,;-.32,-12.39,;-.77,-10.92,;-2.23,-10.42,;-1.99,-8.9,;-3.77,-10.45,;-2.97,-11.77,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,)| Show InChI InChI=1S/C27H19Cl2F2N3O5S/c28-14-2-1-3-15(29)19(14)22-20(23(39-33-22)27(31)4-5-27)25(37)38-17-9-13-6-12(17)10-34(13)26-32-21-16(30)7-11(24(35)36)8-18(21)40-26/h1-3,7-8,12-13,17H,4-6,9-10H2,(H,35,36)/t12-,13-,17+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465392
(US10793568, Compound I-11)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1C12CCC(CC1)CC2)C1CC1 |THB:9:13:19.18:16,20:19:14.13:16| Show InChI InChI=1S/C29H30FN3O5S/c30-19-10-16(26(34)35)11-21-23(19)31-28(39-21)33-13-17-9-18(33)12-20(17)37-27(36)22-24(15-1-2-15)38-32-25(22)29-6-3-14(4-7-29)5-8-29/h10-11,14-15,17-18,20H,1-9,12-13H2,(H,34,35)/t14?,17-,18-,20+,29?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465393
(US10793568, Compound I-12)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.23,15.17,wD:17.18,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)22(17)23-16(25(37-32-23)12-4-5-12)11-36-20-9-15-6-14(20)10-33(15)27-31-24-19(30)7-13(26(34)35)8-21(24)38-27/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,34,35)/t14-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465394
(US10793568, Compound I-13)Show SMILES Cc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O |wU:16.20,12.14,wD:14.15,THB:17:16:11.10:13,7:10:16.15:13,(-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;5.33,1.54,;4,3.85,)| Show InChI InChI=1S/C28H25Cl2N3O4S/c1-13-7-15(27(34)35)9-22-24(13)31-28(38-22)33-11-16-8-17(33)10-21(16)36-12-18-25(32-37-26(18)14-5-6-14)23-19(29)3-2-4-20(23)30/h2-4,7,9,14,16-17,21H,5-6,8,10-12H2,1H3,(H,34,35)/t16-,17-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 2.51 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465395
(US10793568, Compound I-14)Show SMILES OC(=O)c1cc(C2CC2)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.21,21.26,wD:17.20,TLB:22:21:15.16:18,11:15:20.21:18,(-1.33,3.85,;-1.33,2.31,;-2.67,1.54,;,1.54,;;1.33,-.77,;1.33,-2.31,;2.1,-3.64,;.56,-3.64,;2.67,,;4.13,-.48,;5.04,.77,;4.13,2.02,;2.67,1.54,;1.33,2.31,;6.58,.77,;6.89,-.6,;7.48,.91,;5.67,3.13,;6.91,2.19,;8.59,2.54,;8.96,1.3,;10.31,.55,;10.33,-.99,;11.67,-1.74,;13.07,-1.09,;14.12,-2.22,;13.37,-3.56,;11.86,-3.27,;10.73,-4.31,;9.26,-3.86,;8.91,-2.36,;8.13,-4.91,;8.47,-6.41,;9.94,-6.86,;11.07,-5.82,;12.54,-6.27,;13.37,.42,;12.87,1.88,;14.38,1.58,)| Show InChI InChI=1S/C30H27Cl2N3O4S/c31-21-2-1-3-22(32)25(21)27-20(28(39-34-27)15-6-7-15)13-38-23-11-18-8-17(23)12-35(18)30-33-26-19(14-4-5-14)9-16(29(36)37)10-24(26)40-30/h1-3,9-10,14-15,17-18,23H,4-8,11-13H2,(H,36,37)/t17-,18-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 2.51 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465396
(US10793568, Compound I-15)Show SMILES OC(=O)c1cc(c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(F)(F)F |wU:18.22,14.16,wD:16.17,THB:19:18:13.12:15,8:12:18.17:15,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;-1.33,2.31,;-2.67,3.08,;-.56,3.64,;-2.1,.98,)| Show InChI InChI=1S/C28H22Cl2F3N3O4S/c29-18-2-1-3-19(30)22(18)23-16(25(40-35-23)12-4-5-12)11-39-20-9-15-6-14(20)10-36(15)27-34-24-17(28(31,32)33)7-13(26(37)38)8-21(24)41-27/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,37,38)/t14-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 15.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465397
(US10793568, Compound I-16)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:23.27,19.21,wD:21.22,THB:24:23:18.17:20,13:17:23.22:20,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;-1.33,3.85,;.21,3.85,;-2.87,3.85,;-1.33,5.39,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C28H22Cl2F3N3O5S/c29-17-2-1-3-18(30)22(17)23-16(25(41-35-23)12-4-5-12)11-39-19-9-15-6-14(19)10-36(15)27-34-24-20(40-28(31,32)33)7-13(26(37)38)8-21(24)42-27/h1-3,7-8,12,14-15,19H,4-6,9-11H2,(H,37,38)/t14-,15-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 1.58 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465398
(US10793568, Compound I-17)Show SMILES OC(=O)c1cc(OCC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:24.28,20.22,wD:22.23,THB:25:24:19.18:21,14:18:24.23:21,(4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;-1.33,3.85,;-2.67,4.62,;-4,5.39,;-1.9,5.95,;-3.44,3.29,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C29H24Cl2F3N3O5S/c30-18-2-1-3-19(31)23(18)24-17(26(42-36-24)13-4-5-13)11-40-20-9-16-6-15(20)10-37(16)28-35-25-21(41-12-29(32,33)34)7-14(27(38)39)8-22(25)43-28/h1-3,7-8,13,15-16,20H,4-6,9-12H2,(H,38,39)/t15-,16-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 6.31 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465399
(US10793568, Compound I-18)Show SMILES CCOc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O |wU:18.22,14.16,wD:16.17,THB:19:18:13.12:15,9:12:18.17:15,(-4,2.31,;-2.67,1.54,;-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;5.33,1.54,;4,3.85,)| Show InChI InChI=1S/C29H27Cl2N3O5S/c1-2-37-22-9-15(28(35)36)10-23-26(22)32-29(40-23)34-12-16-8-17(34)11-21(16)38-13-18-25(33-39-27(18)14-6-7-14)24-19(30)4-3-5-20(24)31/h3-5,9-10,14,16-17,21H,2,6-8,11-13H2,1H3,(H,35,36)/t16-,17-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 1.58 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465400
(US10793568, Compound I-19)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1 |THB:20:19:14.13:16,9:13:19.18:16| Show InChI InChI=1S/C28H23F4N3O4S/c29-20-8-14(26(36)37)9-22-24(20)33-27(40-22)35-11-15-7-16(35)10-21(15)38-12-18-23(34-39-25(18)13-5-6-13)17-3-1-2-4-19(17)28(30,31)32/h1-4,8-9,13,15-16,21H,5-7,10-12H2,(H,36,37)/t15-,16-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465401
(US10793568, Compound I-20)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1 |THB:24:23:18.17:20,13:17:23.22:20| Show InChI InChI=1S/C29H23F6N3O5S/c30-28(31,32)19-4-2-1-3-17(19)23-18(25(43-37-23)13-5-6-13)12-41-20-10-16-7-15(20)11-38(16)27-36-24-21(42-29(33,34)35)8-14(26(39)40)9-22(24)44-27/h1-4,8-9,13,15-16,20H,5-7,10-12H2,(H,39,40)/t15-,16-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3.98 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465402
(US10793568, Compound I-21)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1C1CCCCC1)C1CC1 |THB:13:17:23.22:20,24:23:18.17:20| Show InChI InChI=1S/C28H30F3N3O5S/c29-28(30,31)38-21-9-16(26(35)36)10-22-24(21)32-27(40-22)34-12-17-8-18(34)11-20(17)37-13-19-23(14-4-2-1-3-5-14)33-39-25(19)15-6-7-15/h9-10,14-15,17-18,20H,1-8,11-13H2,(H,35,36)/t17-,18-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465403
(US10793568, Compound I-22)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1C1CCCCC1)C1CC1 |THB:9:13:19.18:16,20:19:14.13:16| Show InChI InChI=1S/C27H30FN3O4S/c28-20-9-16(26(32)33)10-22-24(20)29-27(36-22)31-12-17-8-18(31)11-21(17)34-13-19-23(14-4-2-1-3-5-14)30-35-25(19)15-6-7-15/h9-10,14-15,17-18,21H,1-8,11-13H2,(H,32,33)/t17-,18-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 316 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465404
(US10793568, Compound I-23)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1C1CCOCC1)C1CC1 |THB:13:17:23.22:20,24:23:18.17:20| Show InChI InChI=1S/C27H28F3N3O6S/c28-27(29,30)38-20-8-15(25(34)35)9-21-23(20)31-26(40-21)33-11-16-7-17(33)10-19(16)37-12-18-22(13-3-5-36-6-4-13)32-39-24(18)14-1-2-14/h8-9,13-14,16-17,19H,1-7,10-12H2,(H,34,35)/t16-,17-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3.16E+3 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465405
(US10793568, Compound I-24)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(noc1C1(F)CC1)-c1c(Cl)cccc1Cl |wU:19.23,15.17,wD:17.18,THB:9:13:19.18:16,20:19:14.13:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;,1.54,;-1.33,2.31,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;1.72,-10.95,;1.22,-12.41,;-.32,-12.39,;-.77,-10.92,;-2.23,-10.42,;-2.97,-11.77,;-3.43,-9.45,;-1.99,-8.9,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,)| Show InChI InChI=1S/C27H21Cl2F2N3O4S/c28-16-2-1-3-17(29)21(16)22-15(24(38-33-22)27(31)4-5-27)11-37-19-9-14-6-13(19)10-34(14)26-32-23-18(30)7-12(25(35)36)8-20(23)39-26/h1-3,7-8,13-14,19H,4-6,9-11H2,(H,35,36)/t13-,14-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 12.6 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465406
(US10793568, Compound I-25)Show SMILES OC(=O)c1cc(OC(F)(F)F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(noc1C1(F)CC1)-c1c(Cl)cccc1Cl |wU:23.27,19.21,wD:21.22,THB:13:17:23.22:20,24:23:18.17:20,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;,1.54,;-1.33,2.31,;-1.33,3.85,;.21,3.85,;-2.87,3.85,;-1.33,5.39,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;1.72,-10.95,;1.22,-12.41,;-.32,-12.39,;-.77,-10.92,;-2.23,-10.42,;-2.97,-11.77,;-3.43,-9.45,;-1.99,-8.9,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,)| Show InChI InChI=1S/C28H21Cl2F4N3O5S/c29-16-2-1-3-17(30)21(16)22-15(24(42-36-22)27(31)4-5-27)11-40-18-9-14-6-13(18)10-37(14)26-35-23-19(41-28(32,33)34)7-12(25(38)39)8-20(23)43-26/h1-3,7-8,13-14,18H,4-6,9-11H2,(H,38,39)/t13-,14-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3.98 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465407
(US10793568, Compound I-26)Show SMILES Fc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)-c1nn[nH]n1 |wU:16.20,12.14,wD:14.15,THB:17:16:11.10:13,7:10:16.15:13,(-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;4.16,3.84,;5.67,4.16,;6.44,2.83,;5.41,1.68,)| Show InChI InChI=1S/C27H22Cl2FN7O2S/c28-17-2-1-3-18(29)22(17)23-16(25(39-34-23)12-4-5-12)11-38-20-9-15-6-14(20)10-37(15)27-31-24-19(30)7-13(8-21(24)40-27)26-32-35-36-33-26/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,32,33,35,36)/t14-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3.98 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465408
(US10793568, Compound I-27)Show SMILES FC(F)(F)Oc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)-c1nn[nH]n1 |wU:20.24,16.18,wD:18.19,THB:21:20:15.14:17,11:14:20.19:17,(.21,3.85,;-1.33,3.85,;-2.87,3.85,;-1.33,5.39,;-1.33,2.31,;0,1.54,;1.33,2.31,;2.67,1.54,;2.67,-0,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;0,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.95,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.54,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,;4,2.31,;4.16,3.84,;5.67,4.16,;6.44,2.83,;5.41,1.68,)| Show InChI InChI=1S/C28H22Cl2F3N7O3S/c29-17-2-1-3-18(30)22(17)23-16(25(43-37-23)12-4-5-12)11-41-19-9-15-6-14(19)10-40(15)27-34-24-20(42-28(31,32)33)7-13(8-21(24)44-27)26-35-38-39-36-26/h1-3,7-8,12,14-15,19H,4-6,9-11H2,(H,35,36,38,39)/t14-,15-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 12.6 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465409
(US10793568, Compound I-28)Show SMILES CS(=O)(=O)NC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:23.27,19.21,wD:21.22,THB:24:23:18.17:20,13:17:23.22:20,(5.9,3.64,;6.67,2.31,;8,3.08,;7.44,.98,;5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C28H25Cl2FN4O5S2/c1-42(37,38)34-27(36)14-8-20(31)25-22(9-14)41-28(32-25)35-11-15-7-16(35)10-21(15)39-12-17-24(33-40-26(17)13-5-6-13)23-18(29)3-2-4-19(23)30/h2-4,8-9,13,15-16,21H,5-7,10-12H2,1H3,(H,34,36)/t15-,16-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 1.26 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465410
(US10793568, Compound I-29)Show SMILES CCCS(=O)(=O)NC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:25.29,21.23,wD:23.24,THB:26:25:20.19:22,15:19:25.24:22,(0,7.7,;1.33,6.93,;1.33,5.39,;2.67,4.62,;3.44,5.95,;1.9,3.29,;4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C30H29Cl2FN4O5S2/c1-2-8-44(39,40)36-29(38)16-10-22(33)27-24(11-16)43-30(34-27)37-13-17-9-18(37)12-23(17)41-14-19-26(35-42-28(19)15-6-7-15)25-20(31)4-3-5-21(25)32/h3-5,10-11,15,17-18,23H,2,6-9,12-14H2,1H3,(H,36,38)/t17-,18-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 15.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465411
(US10793568, Compound I-30)Show SMILES Fc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(=O)NS(=O)(=O)C1CC1 |wU:14.15,16.20,wD:12.14,TLB:17:16:10.11:13,7:10:15.16:13,(4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;-1.14,2.57,;-.52,3.98,;1.01,3.82,;1.33,2.31,;-1.29,5.31,;-.26,6.27,;-1.86,6.03,;-2.87,3.34,;-2.69,4.88,;-3.83,6.17,;-2.94,7.11,;-2.96,8.65,;-4.31,9.4,;-4.33,10.94,;-3.1,11.86,;-3.6,13.32,;-5.14,13.3,;-5.59,11.82,;-7.05,11.33,;-8.21,12.34,;-7.91,13.85,;-9.66,11.84,;-9.96,10.33,;-8.8,9.32,;-7.35,9.82,;-6.19,8.8,;-1.63,11.41,;-.13,11.75,;-.58,10.28,;1.33,-2.31,;,-3.08,;2.67,-3.08,;2.67,-4.62,;4.21,-4.62,;1.13,-4.62,;2.67,-6.16,;3.44,-7.49,;1.9,-7.49,)| Show InChI InChI=1S/C30H27Cl2FN4O5S2/c31-20-2-1-3-21(32)25(20)26-19(28(42-35-26)14-4-5-14)13-41-23-11-17-8-16(23)12-37(17)30-34-27-22(33)9-15(10-24(27)43-30)29(38)36-44(39,40)18-6-7-18/h1-3,9-10,14,16-18,23H,4-8,11-13H2,(H,36,38)/t16-,17-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 2.51 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465412
(US10793568, Compound I-31)Show SMILES CS(=O)(=O)NC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:21.22,wD:23.27,19.21,THB:24:23:18.17:20,13:17:23.22:20,(6.1,3.29,;5.33,4.62,;4.56,5.95,;6.67,5.39,;4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;,1.54,;-1.33,2.31,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-.97,-5.02,;-2.6,-5.59,;-3.18,-7.03,;-2.76,-4.19,;-4.04,-3.19,;-3.61,-4.54,;-4.93,-5.33,;-6.27,-4.57,;-6.3,-3.04,;-7.6,-5.36,;-7.73,-6.9,;-9.24,-7.24,;-10.03,-5.92,;-9.01,-4.76,;-9.35,-3.26,;-8.23,-2.21,;-6.75,-2.66,;-8.57,-.71,;-10.04,-.25,;-11.17,-1.3,;-10.83,-2.8,;-11.96,-3.85,;-6.58,-7.91,;-5.06,-8.21,;-6.08,-9.37,)| Show InChI InChI=1S/C28H23Cl2FN4O6S2/c1-43(38,39)34-26(36)13-8-18(31)23-20(9-13)42-28(32-23)35-11-14-7-15(35)10-19(14)40-27(37)22-24(33-41-25(22)12-5-6-12)21-16(29)3-2-4-17(21)30/h2-4,8-9,12,14-15,19H,5-7,10-11H2,1H3,(H,34,36)/t14-,15-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 39.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465413
(US10793568, Compound I-32)Show SMILES CCCS(=O)(=O)NC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:23.24,wD:25.29,21.23,THB:26:25:20.19:22,15:19:25.24:22,(8,7.7,;6.67,6.93,;6.67,5.39,;5.33,4.62,;6.1,3.29,;4.56,5.95,;4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;,1.54,;-1.33,2.31,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-.97,-5.02,;-2.6,-5.59,;-3.18,-7.03,;-2.76,-4.19,;-4.04,-3.19,;-3.61,-4.54,;-4.93,-5.33,;-6.27,-4.57,;-6.3,-3.04,;-7.6,-5.36,;-7.73,-6.9,;-9.24,-7.24,;-10.03,-5.92,;-9.01,-4.76,;-9.35,-3.26,;-8.23,-2.21,;-6.75,-2.66,;-8.57,-.71,;-10.04,-.25,;-11.17,-1.3,;-10.83,-2.8,;-11.96,-3.85,;-6.58,-7.91,;-5.06,-8.21,;-6.08,-9.37,)| Show InChI InChI=1S/C30H27Cl2FN4O6S2/c1-2-8-45(40,41)36-28(38)15-10-20(33)25-22(11-15)44-30(34-25)37-13-16-9-17(37)12-21(16)42-29(39)24-26(35-43-27(24)14-6-7-14)23-18(31)4-3-5-19(23)32/h3-5,10-11,14,16-17,21H,2,6-9,12-13H2,1H3,(H,36,38)/t16-,17-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465414
(US10793568, Compound I-33)Show SMILES Fc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(=O)NS(=O)(=O)C1CC1 |wU:14.15,wD:16.20,12.14,THB:17:16:11.10:13,7:10:16.15:13,(-1.33,2.31,;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;1.01,-2.28,;-.52,-2.44,;-1.14,-1.03,;;-1.29,-3.77,;-.97,-5.02,;-2.6,-5.59,;-3.18,-7.03,;-2.76,-4.19,;-4.04,-3.19,;-3.61,-4.54,;-4.93,-5.33,;-6.27,-4.57,;-6.3,-3.04,;-7.6,-5.36,;-7.73,-6.9,;-9.24,-7.24,;-10.03,-5.92,;-9.01,-4.76,;-9.35,-3.26,;-8.23,-2.21,;-6.75,-2.66,;-8.57,-.71,;-10.04,-.25,;-11.17,-1.3,;-10.83,-2.8,;-11.96,-3.85,;-6.58,-7.91,;-5.06,-8.21,;-6.08,-9.37,;4,2.31,;5.33,1.54,;4,3.85,;5.33,4.62,;6.1,3.29,;4.56,5.95,;6.67,5.39,;7.44,6.72,;8.21,5.39,)| Show InChI InChI=1S/C30H25Cl2FN4O6S2/c31-18-2-1-3-19(32)23(18)26-24(27(43-35-26)13-4-5-13)29(39)42-21-11-16-8-15(21)12-37(16)30-34-25-20(33)9-14(10-22(25)44-30)28(38)36-45(40,41)17-6-7-17/h1-3,9-10,13,15-17,21H,4-8,11-12H2,(H,36,38)/t15-,16-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465415
(US10793568, Compound I-34)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:15.17,wD:19.23,17.18,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H20Cl2FN3O5S/c28-15-2-1-3-16(29)20(15)23-21(24(38-32-23)11-4-5-11)26(36)37-18-9-14-6-13(18)10-33(14)27-31-22-17(30)7-12(25(34)35)8-19(22)39-27/h1-3,7-8,11,13-14,18H,4-6,9-10H2,(H,34,35)/t13-,14-,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465416
(US10793568, Compound I-35)Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:18.22,16.17,wD:14.16,THB:19:18:13.12:15,8:12:18.17:15,(4,3.85,;4,2.31,;5.33,1.54,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,,;-1.29,-3.77,;-.97,-5.02,;-2.6,-5.59,;-3.18,-7.03,;-2.76,-4.19,;-4.04,-3.19,;-3.61,-4.54,;-4.93,-5.33,;-6.27,-4.57,;-6.3,-3.04,;-7.6,-5.36,;-7.73,-6.9,;-9.24,-7.24,;-10.03,-5.92,;-9.01,-4.76,;-9.35,-3.26,;-8.23,-2.21,;-6.75,-2.66,;-8.57,-.71,;-10.04,-.25,;-11.17,-1.3,;-10.83,-2.8,;-11.96,-3.85,;-6.58,-7.91,;-5.06,-8.21,;-6.08,-9.37,)| Show InChI InChI=1S/C27H21Cl2N3O5S/c28-16-2-1-3-17(29)21(16)23-22(24(37-31-23)12-4-5-12)26(35)36-19-10-15-8-14(19)11-32(15)27-30-18-7-6-13(25(33)34)9-20(18)38-27/h1-3,6-7,9,12,14-15,19H,4-5,8,10-11H2,(H,33,34)/t14-,15-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465417
(US10793568, Compound I-36)Show SMILES COC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:16.18,wD:20.24,18.19,THB:21:20:15.14:17,10:14:20.19:17,(6.67,2.31,;5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C28H24Cl2FN3O4S/c1-36-27(35)14-8-20(31)25-22(9-14)39-28(32-25)34-11-15-7-16(34)10-21(15)37-12-17-24(33-38-26(17)13-5-6-13)23-18(29)3-2-4-19(23)30/h2-4,8-9,13,15-16,21H,5-7,10-12H2,1H3/t15-,16-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465418
(US10793568, Compound I-37)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:15.17,wD:19.23,17.18,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)22(17)23-16(25(37-32-23)12-4-5-12)11-36-20-9-15-6-14(20)10-33(15)27-31-24-19(30)7-13(26(34)35)8-21(24)38-27/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,34,35)/t14-,15-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465419
(US10793568, Compound I-38)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@H]2C[C@@H]1C[C@@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:17.18,wD:19.23,15.17,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H20Cl2FN3O5S/c28-15-2-1-3-16(29)20(15)23-21(24(38-32-23)11-4-5-11)26(36)37-18-9-14-6-13(18)10-33(14)27-31-22-17(30)7-12(25(34)35)8-19(22)39-27/h1-3,7-8,11,13-14,18H,4-6,9-10H2,(H,34,35)/t13-,14-,18+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 501 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465420
(US10793568, Compound I-39)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@H]2C[C@@H]1C[C@@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:17.18,wD:19.23,15.17,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)22(17)23-16(25(37-32-23)12-4-5-12)11-36-20-9-15-6-14(20)10-33(15)27-31-24-19(30)7-13(26(34)35)8-21(24)38-27/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,34,35)/t14-,15-,20+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 15.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465421
(US10793568, Compound I-40)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@H]2C[C@@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.23,17.18,wD:15.17,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;1.85,-7.74,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H20Cl2FN3O5S/c28-15-2-1-3-16(29)20(15)23-21(24(38-32-23)11-4-5-11)26(36)37-18-9-14-6-13(18)10-33(14)27-31-22-17(30)7-12(25(34)35)8-19(22)39-27/h1-3,7-8,11,13-14,18H,4-6,9-10H2,(H,34,35)/t13-,14-,18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465422
(US10793568, Compound I-41)Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@H]2C[C@@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.23,17.18,wD:15.17,THB:20:19:14.13:16,9:13:19.18:16,(5.33,1.54,;4,2.31,;4,3.85,;2.67,1.54,;1.33,2.31,;0,1.54,;-1.33,2.31,;0,-0,;-1.14,-1.03,;-.52,-2.44,;1.01,-2.28,;1.33,-.77,;2.67,-0,;-1.29,-3.77,;-2.53,-4.12,;-2.21,-5.81,;-3.16,-7.04,;-.91,-5.25,;.59,-5.87,;-.79,-6.16,;-.81,-7.7,;.51,-8.49,;.49,-10.03,;-.77,-10.92,;-.32,-12.39,;1.22,-12.41,;1.72,-10.96,;3.19,-10.5,;4.32,-11.55,;3.98,-13.05,;5.79,-11.09,;6.13,-9.59,;5,-8.55,;3.53,-9,;2.4,-7.95,;-2.23,-10.42,;-3.74,-10.72,;-3.24,-9.26,)| Show InChI InChI=1S/C27H22Cl2FN3O4S/c28-17-2-1-3-18(29)22(17)23-16(25(37-32-23)12-4-5-12)11-36-20-9-15-6-14(20)10-33(15)27-31-24-19(30)7-13(26(34)35)8-21(24)38-27/h1-3,7-8,12,14-15,20H,4-6,9-11H2,(H,34,35)/t14-,15-,20-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465423
(US10793568, Compound I-42)Show SMILES OC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:15.18,11.12,wD:13.13,THB:16:15:10.9:12,6:9:15.14:12,(4.05,-10.8,;5.06,-9.63,;6.57,-9.93,;4.56,-8.18,;5.57,-7.02,;5.07,-5.56,;3.56,-5.26,;2.55,-6.43,;3.05,-7.88,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.42,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,)| Show InChI InChI=1S/C26H22Cl2N2O5/c27-18-2-1-3-19(28)21(18)23-22(24(35-29-23)13-4-5-13)26(33)34-20-11-17-10-15(20)12-30(17)16-8-6-14(7-9-16)25(31)32/h1-3,6-9,13,15,17,20H,4-5,10-12H2,(H,31,32)/t15-,17-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465424
(US10793568, Compound I-43)Show SMILES OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OC(=O)c2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:13.15,9.9,wD:11.10,THB:14:13:8.7:10,6:7:13.12:10,(4.05,-10.8,;5.06,-9.63,;6.57,-9.93,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.42,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)| Show InChI InChI=1S/C26H21Cl2FN2O5/c27-16-2-1-3-17(28)21(16)23-22(24(36-30-23)12-4-5-12)26(34)35-20-10-15-8-14(20)11-31(15)19-7-6-13(25(32)33)9-18(19)29/h1-3,6-7,9,12,14-15,20H,4-5,8,10-11H2,(H,32,33)/t14-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 15.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465425
(US10793568, Compound I-44)Show SMILES OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OC(=O)c2c(noc2C2(F)CC2)-c2c(Cl)cccc2Cl)c(F)c1 |wU:13.15,9.9,wD:11.10,THB:6:7:13.12:10,14:13:8.7:10,(4.05,-10.8,;5.06,-9.64,;6.57,-9.93,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;3.56,-5.27,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-4.33,-1.36,;-5.1,-.02,;-4.07,1.12,;-2.66,.5,;-1.33,1.27,;-.34,.09,;-.34,2.45,;-1.86,2.72,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.42,;-4.04,-4.01,;-2.51,-3.84,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)| Show InChI InChI=1S/C26H20Cl2F2N2O5/c27-15-2-1-3-16(28)20(15)22-21(23(37-31-22)26(30)6-7-26)25(35)36-19-10-14-8-13(19)11-32(14)18-5-4-12(24(33)34)9-17(18)29/h1-5,9,13-14,19H,6-8,10-11H2,(H,33,34)/t13-,14-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465426
(US10793568, Compound I-45)Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.22,15.16,wD:17.17,THB:20:19:14.13:16,10:13:19.18:16,(5.62,-11.89,;7.07,-11.39,;8.53,-10.89,;7.57,-12.84,;6.57,-9.93,;5.06,-9.63,;4.05,-10.8,;4.56,-8.18,;5.57,-7.02,;5.07,-5.56,;3.56,-5.26,;2.55,-6.43,;3.05,-7.88,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,)| Show InChI InChI=1S/C27H25Cl2N3O6S/c1-39(35,36)31-26(33)15-7-9-17(10-8-15)32-13-16-11-18(32)12-21(16)37-27(34)23-24(30-38-25(23)14-5-6-14)22-19(28)3-2-4-20(22)29/h2-4,7-10,14,16,18,21H,5-6,11-13H2,1H3,(H,31,33)/t16-,18-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 31.6 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465427
(US10793568, Compound I-46)Show SMILES CCCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:21.24,17.18,wD:19.19,THB:22:21:16.15:18,12:15:21.20:18,(11.15,-11.4,;9.69,-11.9,;8.53,-10.89,;7.07,-11.39,;7.57,-12.84,;5.62,-11.89,;6.57,-9.93,;5.06,-9.63,;4.05,-10.8,;4.56,-8.18,;5.57,-7.02,;5.07,-5.56,;3.56,-5.26,;2.55,-6.43,;3.05,-7.88,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,)| Show InChI InChI=1S/C29H29Cl2N3O6S/c1-2-12-41(37,38)33-28(35)17-8-10-19(11-9-17)34-15-18-13-20(34)14-23(18)39-29(36)25-26(32-40-27(25)16-6-7-16)24-21(30)4-3-5-22(24)31/h3-5,8-11,16,18,20,23H,2,6-7,12-15H2,1H3,(H,33,35)/t18-,20-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 12.6 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465428
(US10793568, Compound I-47)Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1C(=O)O[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)C(=O)NS(=O)(=O)C1CC1 |wU:19.21,23.25,wD:21.24,TLB:18:19:24.25:22,26:25:19.20:22,(-7.39,-1.68,;-6.48,-2.93,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-4.95,-2.76,;-4.33,-1.35,;-5.1,-.02,;-4.07,1.12,;-2.66,.5,;-1.33,1.27,;-.56,2.61,;.21,1.27,;-2.82,-1.03,;-1.68,-2.06,;-1.99,-3.57,;-.21,-1.58,;.93,-2.61,;.25,-3.84,;1.7,-3.12,;1.83,-.25,;2.13,-1.77,;3.61,-2.64,;3.06,-3.81,;3.56,-5.26,;5.07,-5.56,;5.57,-7.02,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;5.06,-9.63,;4.05,-10.8,;6.57,-9.93,;7.07,-11.39,;5.62,-11.89,;8.53,-10.89,;7.57,-12.84,;8.73,-13.86,;7.28,-14.35,)| Show InChI InChI=1S/C29H27Cl2N3O6S/c30-21-2-1-3-22(31)24(21)26-25(27(40-32-26)15-4-5-15)29(36)39-23-13-19-12-17(23)14-34(19)18-8-6-16(7-9-18)28(35)33-41(37,38)20-10-11-20/h1-3,6-9,15,17,19-20,23H,4-5,10-14H2,(H,33,35)/t17-,19-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 15.8 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465429
(US10793568, Compound I-48)Show SMILES CS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OC(=O)c2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:17.19,13.13,wD:15.14,THB:18:17:12.11:14,10:11:17.16:14,(5.62,-11.89,;7.07,-11.39,;8.53,-10.89,;7.57,-12.84,;6.57,-9.93,;5.06,-9.63,;4.05,-10.8,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)| Show InChI InChI=1S/C27H24Cl2FN3O6S/c1-40(36,37)32-26(34)14-7-8-20(19(30)10-14)33-12-15-9-16(33)11-21(15)38-27(35)23-24(31-39-25(23)13-5-6-13)22-17(28)3-2-4-18(22)29/h2-4,7-8,10,13,15-16,21H,5-6,9,11-12H2,1H3,(H,32,34)/t15-,16-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465430
(US10793568, Compound I-49)Show SMILES CCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OC(=O)c2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:19.21,15.15,wD:17.16,THB:20:19:14.13:16,12:13:19.18:16,(11.15,-11.4,;9.69,-11.9,;8.53,-10.89,;7.07,-11.39,;7.57,-12.84,;5.62,-11.89,;6.57,-9.93,;5.06,-9.63,;4.05,-10.8,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.42,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)| Show InChI InChI=1S/C29H28Cl2FN3O6S/c1-2-10-42(38,39)34-28(36)16-8-9-22(21(32)12-16)35-14-17-11-18(35)13-23(17)40-29(37)25-26(33-41-27(25)15-6-7-15)24-19(30)4-3-5-20(24)31/h3-5,8-9,12,15,17-18,23H,2,6-7,10-11,13-14H2,1H3,(H,34,36)/t17-,18-,23+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM465431
(US10793568, Compound I-50)Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1C(=O)O[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)-c1nn[nH]n1 |wU:19.21,23.25,wD:21.24,TLB:18:19:24.25:22,26:25:19.20:22,(-7.39,-1.68,;-6.48,-2.93,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-4.95,-2.76,;-4.33,-1.36,;-5.1,-.02,;-4.07,1.12,;-2.66,.5,;-1.33,1.27,;-.56,2.61,;.21,1.27,;-2.82,-1.03,;-1.68,-2.06,;-1.99,-3.57,;-.21,-1.58,;.93,-2.61,;.25,-3.85,;1.7,-3.12,;1.83,-.25,;2.13,-1.77,;3.61,-2.64,;3.06,-3.81,;3.56,-5.26,;5.07,-5.56,;5.57,-7.02,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;5.06,-9.63,;6.53,-10.09,;6.56,-11.63,;5.1,-12.13,;4.18,-10.9,)| Show InChI InChI=1S/C26H22Cl2N6O3/c27-18-2-1-3-19(28)21(18)23-22(24(37-31-23)13-4-5-13)26(35)36-20-11-17-10-15(20)12-34(17)16-8-6-14(7-9-16)25-29-32-33-30-25/h1-3,6-9,13,15,17,20H,4-5,10-12H2,(H,29,30,32,33)/t15-,17-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 158 | n/a | n/a | n/a | n/a |
ARDELYX, INC.
US Patent
| Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha... |
US Patent US10793568 (2020)
BindingDB Entry DOI: 10.7270/Q21C20Z1 |
More data for this
Ligand-Target Pair | |
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