Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1420 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)) | BDBM322134
(8-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4...)Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C28H21Cl2NO5/c29-21-2-1-3-22(30)25(21)26-20(27(36-31-26)16-6-7-16)14-34-19-10-11-23-17(12-19)8-4-15-5-9-18(28(32)33)13-24(15)35-23/h1-3,5,9-13,16H,4,6-8,14H2,(H,32,33) | 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 | 18 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322151
(US10183917, Example 33)Show SMILES OC(=O)c1cnc2CCc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ncc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;5.44,2.62,;4.1,1.85,;5.44,4.16,;6.77,4.93,;8.1,4.16,;8.1,2.62,;9.44,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C26H19Cl2N3O5/c27-17-2-1-3-18(28)23(17)24-16(25(36-31-24)13-4-5-13)12-34-22-9-14-6-7-19-20(35-21(14)11-30-22)8-15(10-29-19)26(32)33/h1-3,8-11,13H,4-7,12H2,(H,32,33) | 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 | 18 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322134
(8-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4...)Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C28H21Cl2NO5/c29-21-2-1-3-22(30)25(21)26-20(27(36-31-26)16-6-7-16)14-34-19-10-11-23-17(12-19)8-4-15-5-9-18(28(32)33)13-24(15)35-23/h1-3,5,9-13,16H,4,6-8,14H2,(H,32,33) | 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 | 4 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322137
(US10183917, Example 17)Show SMILES CC(C)c1cnn(c1COc1ccc2Oc3cc(ccc3CCc2n1)C(O)=O)-c1c(Cl)cccc1Cl |(6.01,-4.83,;5.24,-3.49,;3.7,-3.49,;6.01,-2.16,;7.55,-2.16,;8.03,-.7,;6.78,.21,;5.54,-.7,;4.07,-.24,;2.94,-1.29,;1.47,-.84,;1.12,.67,;-.35,1.12,;-1.48,.07,;-2.86,.74,;-4.25,.07,;-5.38,1.12,;-6.85,.67,;-7.19,-.84,;-6.07,-1.88,;-4.59,-1.43,;-3.63,-2.63,;-2.09,-2.63,;-1.13,-1.43,;.34,-1.88,;-7.98,1.71,;-9.45,1.26,;-7.64,3.21,;6.78,1.75,;5.45,2.52,;4.12,1.75,;5.45,4.06,;6.78,4.83,;8.12,4.06,;8.12,2.52,;9.45,1.75,)| Show InChI InChI=1S/C27H23Cl2N3O4/c1-15(2)18-13-30-32(26-19(28)4-3-5-20(26)29)22(18)14-35-25-11-10-23-21(31-25)9-8-16-6-7-17(27(33)34)12-24(16)36-23/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,33,34) | 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 | 23 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322138
(US10183917, Example 3)Show SMILES OC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H20Cl2N2O5/c28-18-2-1-3-19(29)24(18)25-17(26(36-31-25)15-5-6-15)13-34-23-11-10-21-20(30-23)9-8-14-4-7-16(27(32)33)12-22(14)35-21/h1-4,7,10-12,15H,5-6,8-9,13H2,(H,32,33) | 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 | 37 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322139
(US10183917, Example 19)Show SMILES CS(=O)(=O)NC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-10.58,3.46,;-9.45,2.41,;-8.4,3.54,;-10.5,1.28,;-8.32,1.36,;-6.85,1.82,;-6.51,3.32,;-5.72,.77,;-6.07,-.73,;-4.94,-1.78,;-3.47,-1.33,;-2.5,-2.53,;-.96,-2.53,;-0,-1.33,;1.47,-1.78,;2.6,-.73,;4.07,-1.19,;5.2,-.14,;6.67,-.59,;7.14,-2.06,;8.68,-2.06,;9.16,-.59,;7.91,.31,;7.91,1.85,;6.58,2.62,;5.25,1.85,;6.58,4.16,;7.91,4.93,;9.25,4.16,;9.25,2.62,;10.58,1.85,;6.37,-3.39,;5.04,-4.16,;6.37,-4.93,;2.25,.77,;.78,1.22,;-.35,.17,;-1.73,.84,;-3.12,.17,;-4.25,1.22,)| Show InChI InChI=1S/C28H23Cl2N3O6S/c1-40(35,36)33-28(34)17-8-5-15-9-10-21-22(38-23(15)13-17)11-12-24(31-21)37-14-18-26(32-39-27(18)16-6-7-16)25-19(29)3-2-4-20(25)30/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,33,34) | 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 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322140
(US10183917, Example 4)Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ncc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H20Cl2N2O5/c28-19-2-1-3-20(29)24(19)25-18(26(36-31-25)15-6-7-15)13-34-23-11-16-8-4-14-5-9-17(27(32)33)10-21(14)35-22(16)12-30-23/h1-3,5,9-12,15H,4,6-8,13H2,(H,32,33) | 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 | 46 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322141
(US10183917, Example 27)Show SMILES CC(C)c1nnn(c1COc1ccc2c(CCc3ccc(cc3C2=O)C(O)=O)c1)-c1c(Cl)cccc1Cl |(6,-4.83,;5.23,-3.49,;3.69,-3.49,;6,-2.16,;7.54,-2.16,;8.01,-.7,;6.77,.21,;5.52,-.7,;4.04,-.3,;2.95,-1.39,;1.46,-.99,;1.12,.51,;-.36,.97,;-1.48,-.08,;-1.14,-1.58,;-2.1,-2.79,;-3.64,-2.79,;-4.6,-1.58,;-6.07,-2.04,;-7.2,-.99,;-6.86,.51,;-5.39,.97,;-4.26,-.08,;-2.87,.59,;-2.87,2.13,;-7.95,1.6,;-9.44,1.2,;-7.55,3.09,;.33,-2.04,;6.77,1.75,;5.44,2.52,;4.1,1.75,;5.44,4.06,;6.77,4.83,;8.1,4.06,;8.1,2.52,;9.44,1.75,)| Show InChI InChI=1S/C28H23Cl2N3O4/c1-15(2)25-24(33(32-31-25)26-22(29)4-3-5-23(26)30)14-37-19-10-11-20-17(12-19)8-6-16-7-9-18(28(35)36)13-21(16)27(20)34/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,35,36) | 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 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322142
(US10183917, Example 5)Show SMILES OC(=O)c1ccc2CS(=O)(=O)c3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-2.1,-4.22,;-.77,-3.45,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H19Cl2NO7S/c28-19-2-1-3-20(29)24(19)25-18(26(37-30-25)14-4-5-14)12-35-17-8-9-21-23(11-17)38(33,34)13-16-7-6-15(27(31)32)10-22(16)36-21/h1-3,6-11,14H,4-5,12-13H2,(H,31,32) | 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 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322143
(US10183917, Example 29)Show SMILES CCNC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-5.91,3.01,;-6.3,1.52,;-5.22,.44,;-3.73,.83,;-3.33,2.32,;-2.64,-.26,;-2.98,-1.76,;-1.85,-2.8,;-.38,-2.35,;.58,-3.55,;2.12,-3.55,;3.08,-2.35,;4.55,-2.8,;5.68,-1.76,;7.17,-2.16,;8.26,-1.07,;9.74,-1.46,;10.22,-2.93,;11.76,-2.93,;12.24,-1.46,;10.99,-.56,;10.99,.98,;9.66,1.75,;8.32,.98,;9.66,3.29,;10.99,4.06,;12.32,3.29,;12.32,1.75,;13.66,.98,;9.45,-4.26,;8.12,-5.03,;9.45,-5.8,;5.34,-.26,;3.87,.2,;2.74,-.85,;1.35,-.18,;-.04,-.85,;-1.17,.2,)| Show InChI InChI=1S/C29H25Cl2N3O4/c1-2-32-29(35)18-9-6-16-10-11-22-23(37-24(16)14-18)12-13-25(33-22)36-15-19-27(34-38-28(19)17-7-8-17)26-20(30)4-3-5-21(26)31/h3-6,9,12-14,17H,2,7-8,10-11,15H2,1H3,(H,32,35) | 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 | 11 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322144
(US10183917, Example 6)Show SMILES OC(=O)c1ccc2CSc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H19Cl2NO5S/c28-19-2-1-3-20(29)24(19)25-18(26(35-30-25)14-4-5-14)12-33-17-8-9-21-23(11-17)36-13-16-7-6-15(27(31)32)10-22(16)34-21/h1-3,6-11,14H,4-5,12-13H2,(H,31,32) | 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 | 55 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322145
(US10183917, Example 30)Show SMILES OC(=O)c1ccc2CCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;5.44,2.62,;4.1,1.85,;5.44,4.16,;6.77,4.93,;8.1,4.16,;8.1,2.62,;9.44,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H20Cl2N2O5/c28-18-2-1-3-19(29)24(18)25-17(26(36-31-25)15-5-6-15)13-34-23-11-10-21-20(30-23)9-8-14-4-7-16(27(32)33)12-22(14)35-21/h1-4,7,10-12,15H,5-6,8-9,13H2,(H,32,33) | 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 | 27 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322146
(US10183917, Example 7)Show SMILES OC(=O)c1ccc2CS(=O)c3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.7,-4.17,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6,-2.06,;7.54,-2.06,;8.01,-.59,;6.77,.31,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C27H19Cl2NO6S/c28-19-2-1-3-20(29)24(19)25-18(26(36-30-25)14-4-5-14)12-34-17-8-9-21-23(11-17)37(33)13-16-7-6-15(27(31)32)10-22(16)35-21/h1-3,6-11,14H,4-5,12-13H2,(H,31,32) | 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 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322147
(US10183917, Example 31)Show SMILES OC(=O)c1ccc2CCCc3nc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3Oc2c1 |(-9.2,2.95,;-7.66,2.95,;-6.89,4.28,;-6.89,1.62,;-7.66,.28,;-6.89,-1.05,;-5.35,-1.05,;-4.95,-2.54,;-3.61,-3.31,;-2.13,-2.91,;-1.36,-1.58,;.13,-1.97,;1.22,-.89,;2.71,-1.28,;3.8,-.19,;5.28,-.59,;5.76,-2.06,;7.3,-2.06,;7.78,-.59,;6.53,.31,;6.53,1.85,;5.2,2.62,;3.86,1.85,;5.2,4.16,;6.53,4.93,;7.86,4.16,;7.86,2.62,;9.2,1.85,;4.99,-3.39,;3.66,-4.16,;4.99,-4.93,;.82,.6,;-.67,1,;-1.76,-.09,;-3.09,.68,;-4.58,.28,;-5.35,1.62,)| Show InChI InChI=1S/C28H22Cl2N2O5/c29-19-4-2-5-20(30)25(19)26-18(27(37-32-26)16-8-9-16)14-35-24-12-11-22-21(31-24)6-1-3-15-7-10-17(28(33)34)13-23(15)36-22/h2,4-5,7,10-13,16H,1,3,6,8-9,14H2,(H,33,34) | 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 | 56 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322148
(US10183917, Example 9)Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(noc4C4CC4)-c4c(Cl)cccc4Cl)ccc3C3(CC3)c2c1 |(-9.44,1.31,;-7.95,1.71,;-7.55,3.19,;-6.86,.62,;-7.2,-.89,;-6.07,-1.93,;-4.6,-1.48,;-3.64,-2.68,;-2.1,-2.68,;-1.14,-1.48,;.33,-1.93,;1.46,-.89,;2.95,-1.28,;4.04,-.19,;5.52,-.59,;6.77,.31,;8.01,-.59,;7.54,-2.06,;6,-2.06,;5.23,-3.39,;3.9,-4.16,;5.23,-4.93,;6.77,1.85,;8.1,2.62,;9.44,1.85,;8.1,4.16,;6.77,4.93,;5.44,4.16,;5.44,2.62,;4.1,1.85,;1.12,.62,;-.36,1.07,;-1.48,.02,;-2.87,.69,;-2.1,2.02,;-3.64,2.02,;-4.26,.02,;-5.39,1.07,)| Show InChI InChI=1S/C31H25Cl2NO4/c32-25-2-1-3-26(33)27(25)28-22(29(38-34-28)18-6-7-18)16-37-21-10-11-23-19(14-21)8-4-17-5-9-20(30(35)36)15-24(17)31(23)12-13-31/h1-3,5,9-11,14-15,18H,4,6-8,12-13,16H2,(H,35,36) | 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 | 38 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322149
(US10183917, Example 32)Show SMILES CS(=O)(=O)c1ccc2CCc3nc(OCc4c(noc4C4CC4)-c4c(Cl)cccc4Cl)ccc3Oc2c1 |(-9.24,2.79,;-8.15,1.71,;-7.06,2.79,;-9.24,.62,;-7.06,.62,;-7.4,-.89,;-6.27,-1.93,;-4.8,-1.48,;-3.84,-2.68,;-2.3,-2.68,;-1.34,-1.48,;.13,-1.93,;1.26,-.89,;2.75,-1.28,;3.84,-.19,;5.32,-.59,;6.57,.31,;7.82,-.59,;7.34,-2.06,;5.8,-2.06,;5.03,-3.39,;3.7,-4.16,;5.03,-4.93,;6.57,1.85,;5.24,2.62,;3.9,1.85,;5.24,4.16,;6.57,4.93,;7.9,4.16,;7.9,2.62,;9.24,1.85,;.92,.62,;-.55,1.07,;-1.68,.02,;-3.07,.69,;-4.46,.02,;-5.59,1.07,)| Show InChI InChI=1S/C27H22Cl2N2O5S/c1-37(32,33)17-9-7-15-8-10-21-22(35-23(15)13-17)11-12-24(30-21)34-14-18-26(31-36-27(18)16-5-6-16)25-19(28)3-2-4-20(25)29/h2-4,7,9,11-13,16H,5-6,8,10,14H2,1H3 | 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 | 54 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322150
(US10183917, Example 11)Show SMILES OC(=O)c1ccc2CCc3cc(OCc4c(noc4C4CC4)-c4c(Cl)cccc4Cl)ccc3S(=O)(=O)c2c1 |(-9.45,1.36,;-7.98,1.82,;-7.64,3.32,;-6.85,.77,;-7.19,-.73,;-6.07,-1.78,;-4.59,-1.33,;-3.63,-2.53,;-2.09,-2.53,;-1.13,-1.33,;.34,-1.78,;1.47,-.73,;2.94,-1.19,;4.07,-.14,;5.54,-.59,;6.78,.31,;8.03,-.59,;7.55,-2.06,;6.01,-2.06,;5.24,-3.39,;3.91,-4.16,;5.24,-4.93,;6.78,1.85,;5.45,2.62,;4.12,1.85,;5.45,4.16,;6.78,4.93,;8.12,4.16,;8.12,2.62,;9.45,1.85,;1.12,.77,;-.35,1.22,;-1.48,.17,;-2.86,.84,;-3.63,2.18,;-2.09,2.18,;-4.25,.17,;-5.38,1.22,)| Show InChI InChI=1S/C28H21Cl2NO6S/c29-21-2-1-3-22(30)25(21)26-20(27(37-31-26)16-6-7-16)14-36-19-10-11-23-17(12-19)8-4-15-5-9-18(28(32)33)13-24(15)38(23,34)35/h1-3,5,9-13,16H,4,6-8,14H2,(H,32,33) | 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 | 56 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM322135
(US10183917, Example 15)Show SMILES OC(=O)c1ccc2Oc3cc(OCc4c(onc4-c4c(Cl)cccc4Cl)C4CC4)ccc3CCc2c1 |(-8.85,-4.33,;-8.51,-2.83,;-9.63,-1.78,;-7.03,-2.38,;-6.69,-.88,;-5.22,-.42,;-4.09,-1.47,;-2.7,-.8,;-1.32,-1.47,;-.19,-.42,;1.28,-.88,;2.41,.17,;3.89,-.28,;5.01,.76,;4.54,2.23,;5.78,3.13,;7.03,2.23,;6.55,.76,;7.32,-.57,;8.86,-.57,;9.63,.76,;9.63,-1.9,;8.86,-3.24,;7.32,-3.24,;6.55,-1.9,;5.01,-1.9,;3.2,3,;2.43,4.33,;1.66,3,;1.63,-2.38,;.5,-3.43,;-.97,-2.97,;-1.93,-4.18,;-3.47,-4.18,;-4.43,-2.97,;-5.9,-3.43,)| Show InChI InChI=1S/C28H21Cl2NO5/c29-21-2-1-3-22(30)25(21)26-20(27(36-31-26)16-5-6-16)14-34-19-10-8-15-4-7-17-12-18(28(32)33)9-11-23(17)35-24(15)13-19/h1-3,8-13,16H,4-7,14H2,(H,32,33) | 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 | 35 | n/a | n/a | n/a | n/a |
SUNSHINE LAKE PHARMA CO., LTD.
US Patent
| Assay Description
Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3... |
US Patent US10183917 (2019)
BindingDB Entry DOI: 10.7270/Q2H41THP |
More data for this
Ligand-Target Pair | |
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