Found 51 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
Reactome pathway
KEGG
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MMDB
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| Article
PubMed
| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM22164
((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 |r| Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
MCE
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PC cid
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| Article
PubMed
| n/a | n/a | 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50336640
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10| Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
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PC cid
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| Article
PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
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| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
MMDB
Reactome pathway
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CHEMBL
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PC cid
PC sid
PDB
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Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
UniProtKB/SwissProt
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| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336658
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES COc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(-2.95,1.03,;-4.28,.26,;-4.28,-1.28,;-5.62,-2.05,;-5.61,-3.6,;-4.28,-4.36,;-2.95,-3.59,;-1.61,-4.36,;-.28,-3.59,;-.29,-2.06,;-1.62,-1.28,;-2.95,-2.05,;1.05,-1.29,;2.38,-2.06,;3.72,-1.29,;3.71,.26,;5.04,1.04,;6.38,.27,;7.71,1.05,;9.11,.42,;10.14,1.57,;9.37,2.9,;7.86,2.58,;6.71,3.6,;7.02,5.11,;5.25,3.12,;9.44,-1.08,;10.9,-1.55,;12.04,-.51,;11.22,-3.05,;10.08,-4.09,;8.61,-3.61,;8.29,-2.11,;6.82,-1.64,;2.38,1.03,;1.05,.26,;-6.94,-4.37,;-8.28,-3.61,;-6.94,-5.91,)| Show InChI InChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21724
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
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Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 59 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
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MMDB
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Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336655
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(O)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.69,-31.32,;40.38,-32.83,;38.92,-33.31,;41.53,-33.86,;43.04,-33.53,;43.81,-34.86,;42.78,-36.01,;41.38,-35.38,;40.05,-36.16,;38.71,-35.39,;37.38,-36.17,;37.39,-37.72,;36.05,-38.49,;34.72,-37.72,;34.72,-36.17,;36.05,-35.4,;33.38,-38.49,;33.39,-40.02,;32.06,-40.79,;30.72,-40.02,;29.39,-40.79,;28.06,-40.03,;28.05,-38.48,;29.39,-37.71,;29.39,-36.17,;30.72,-38.48,;32.05,-37.71,;26.73,-40.81,;25.39,-40.04,;26.73,-42.35,;43.11,-37.51,;44.57,-37.98,;45.71,-36.94,;44.89,-39.48,;43.75,-40.52,;42.28,-40.05,;41.96,-38.54,;40.49,-38.07,)| Show InChI InChI=1S/C29H22Cl2N2O5/c1-15(2)28-20(27(33-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)17-8-11-23-19(12-17)25(34)13-24(32-23)29(35)36/h3-13,15H,14H2,1-2H3,(H,32,34)(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336658
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES COc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(-2.95,1.03,;-4.28,.26,;-4.28,-1.28,;-5.62,-2.05,;-5.61,-3.6,;-4.28,-4.36,;-2.95,-3.59,;-1.61,-4.36,;-.28,-3.59,;-.29,-2.06,;-1.62,-1.28,;-2.95,-2.05,;1.05,-1.29,;2.38,-2.06,;3.72,-1.29,;3.71,.26,;5.04,1.04,;6.38,.27,;7.71,1.05,;9.11,.42,;10.14,1.57,;9.37,2.9,;7.86,2.58,;6.71,3.6,;7.02,5.11,;5.25,3.12,;9.44,-1.08,;10.9,-1.55,;12.04,-.51,;11.22,-3.05,;10.08,-4.09,;8.61,-3.61,;8.29,-2.11,;6.82,-1.64,;2.38,1.03,;1.05,.26,;-6.94,-4.37,;-8.28,-3.61,;-6.94,-5.91,)| Show InChI InChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 58 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336660
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)Oc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(-5.2,-12.59,;-5.2,-14.13,;-6.53,-14.9,;-3.86,-14.9,;-3.86,-16.44,;-5.2,-17.21,;-5.19,-18.76,;-3.86,-19.52,;-2.53,-18.75,;-1.19,-19.52,;.14,-18.75,;.13,-17.22,;-1.2,-16.44,;-2.53,-17.21,;1.47,-16.45,;2.8,-17.22,;4.14,-16.45,;4.13,-14.9,;5.46,-14.12,;6.8,-14.89,;8.13,-14.11,;9.53,-14.74,;10.56,-13.59,;9.79,-12.26,;8.28,-12.58,;7.13,-11.56,;7.44,-10.05,;5.67,-12.04,;9.86,-16.24,;11.32,-16.71,;12.46,-15.67,;11.64,-18.21,;10.5,-19.25,;9.03,-18.77,;8.71,-17.27,;7.24,-16.79,;2.8,-14.13,;1.47,-14.9,;-6.52,-19.53,;-7.86,-18.77,;-6.52,-21.07,)| Show InChI InChI=1S/C32H28Cl2N2O5/c1-17(2)31-23(30(36-41-31)29-24(33)6-5-7-25(29)34)16-39-21-11-8-19(9-12-21)20-10-13-26-22(14-20)28(40-18(3)4)15-27(35-26)32(37)38/h5-15,17-18H,16H2,1-4H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336645
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(cnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.5,-2.99,;20.18,-4.5,;18.72,-4.98,;21.33,-5.52,;22.84,-5.2,;23.61,-6.53,;22.59,-7.68,;21.18,-7.05,;19.85,-7.82,;18.51,-7.06,;17.18,-7.83,;17.19,-9.38,;15.85,-10.16,;14.52,-9.38,;14.52,-7.84,;15.85,-7.07,;13.18,-10.15,;13.19,-11.69,;11.86,-12.46,;10.52,-11.69,;9.19,-12.46,;7.86,-11.7,;7.85,-10.15,;9.19,-9.38,;10.52,-10.15,;11.85,-9.38,;6.53,-12.47,;5.19,-11.71,;6.53,-14.01,;22.91,-9.18,;24.37,-9.65,;25.51,-8.61,;24.7,-11.15,;23.55,-12.19,;22.08,-11.71,;21.76,-10.21,;20.3,-9.73,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-12-20(29(34)35)14-32-25(19)13-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336651
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(C(O)=O)c(C)cc2c1)-c1c(Cl)cccc1Cl |(20.98,-22.11,;20.67,-23.61,;19.21,-24.1,;21.82,-24.64,;23.33,-24.31,;24.1,-25.64,;23.08,-26.79,;21.67,-26.17,;20.34,-26.94,;19,-26.18,;17.67,-26.95,;17.68,-28.5,;16.34,-29.27,;15.01,-28.5,;15.01,-26.96,;16.34,-26.19,;13.67,-29.27,;13.68,-30.81,;12.35,-31.58,;11.01,-30.81,;9.68,-31.58,;8.35,-30.81,;7.02,-31.59,;5.68,-30.82,;7.02,-33.13,;8.34,-29.27,;7.01,-28.5,;9.68,-28.5,;11.01,-29.27,;12.34,-28.5,;23.4,-28.29,;24.86,-28.76,;26,-27.73,;25.18,-30.26,;24.04,-31.3,;22.57,-30.83,;22.25,-29.32,;20.79,-28.85,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)26-23(31)5-4-6-24(26)32)15-37-21-10-7-18(8-11-21)19-9-12-25-20(14-19)13-17(3)27(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336642
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(25.81,-9.4,;24.48,-10.17,;24.47,-11.71,;23.14,-12.48,;23.14,-14.02,;21.81,-14.79,;21.81,-16.34,;23.14,-17.1,;24.47,-16.33,;25.81,-17.1,;27.14,-16.33,;27.14,-14.8,;25.81,-14.02,;24.47,-14.79,;28.47,-14.03,;29.8,-14.8,;31.14,-14.03,;31.14,-12.48,;32.47,-11.7,;33.8,-12.47,;35.13,-11.69,;36.54,-12.32,;37.56,-11.17,;36.79,-9.84,;35.28,-10.16,;34.13,-9.14,;34.45,-7.63,;32.67,-9.62,;36.86,-13.82,;38.32,-14.29,;39.46,-13.25,;38.65,-15.79,;37.5,-16.83,;36.04,-16.35,;35.71,-14.85,;34.25,-14.38,;29.8,-11.71,;28.47,-12.48,;20.48,-17.11,;19.14,-16.35,;20.49,-18.65,)| Show InChI InChI=1S/C32H28Cl2N2O5/c1-4-14-39-28-16-27(32(37)38)35-26-13-10-20(15-22(26)28)19-8-11-21(12-9-19)40-17-23-30(36-41-31(23)18(2)3)29-24(33)6-5-7-25(29)34/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 59 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336645
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(cnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.5,-2.99,;20.18,-4.5,;18.72,-4.98,;21.33,-5.52,;22.84,-5.2,;23.61,-6.53,;22.59,-7.68,;21.18,-7.05,;19.85,-7.82,;18.51,-7.06,;17.18,-7.83,;17.19,-9.38,;15.85,-10.16,;14.52,-9.38,;14.52,-7.84,;15.85,-7.07,;13.18,-10.15,;13.19,-11.69,;11.86,-12.46,;10.52,-11.69,;9.19,-12.46,;7.86,-11.7,;7.85,-10.15,;9.19,-9.38,;10.52,-10.15,;11.85,-9.38,;6.53,-12.47,;5.19,-11.71,;6.53,-14.01,;22.91,-9.18,;24.37,-9.65,;25.51,-8.61,;24.7,-11.15,;23.55,-12.19,;22.08,-11.71,;21.76,-10.21,;20.3,-9.73,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-12-20(29(34)35)14-32-25(19)13-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 260 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336646
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ncc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(42.49,-2.63,;42.18,-4.14,;40.71,-4.62,;43.33,-5.16,;44.83,-4.84,;45.61,-6.17,;44.58,-7.32,;43.18,-6.69,;41.85,-7.47,;40.51,-6.7,;39.18,-7.48,;39.18,-9.03,;37.85,-9.8,;36.51,-9.03,;36.51,-7.48,;37.84,-6.71,;35.18,-9.8,;35.18,-11.33,;33.85,-12.1,;32.51,-11.33,;31.19,-12.1,;29.85,-11.34,;29.85,-9.79,;31.18,-9.02,;32.51,-9.79,;33.85,-9.02,;28.52,-12.11,;27.19,-11.35,;28.53,-13.65,;44.9,-8.82,;46.36,-9.29,;47.5,-8.25,;46.69,-10.79,;45.54,-11.83,;44.08,-11.35,;43.76,-9.85,;42.29,-9.37,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-13-25(29(34)35)32-14-20(19)12-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336646
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ncc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(42.49,-2.63,;42.18,-4.14,;40.71,-4.62,;43.33,-5.16,;44.83,-4.84,;45.61,-6.17,;44.58,-7.32,;43.18,-6.69,;41.85,-7.47,;40.51,-6.7,;39.18,-7.48,;39.18,-9.03,;37.85,-9.8,;36.51,-9.03,;36.51,-7.48,;37.84,-6.71,;35.18,-9.8,;35.18,-11.33,;33.85,-12.1,;32.51,-11.33,;31.19,-12.1,;29.85,-11.34,;29.85,-9.79,;31.18,-9.02,;32.51,-9.79,;33.85,-9.02,;28.52,-12.11,;27.19,-11.35,;28.53,-13.65,;44.9,-8.82,;46.36,-9.29,;47.5,-8.25,;46.69,-10.79,;45.54,-11.83,;44.08,-11.35,;43.76,-9.85,;42.29,-9.37,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-13-25(29(34)35)32-14-20(19)12-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 77 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336647
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(nccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(1.48,-11.95,;1.16,-13.46,;-.3,-13.94,;2.31,-14.48,;3.82,-14.16,;4.59,-15.49,;3.57,-16.64,;2.16,-16.01,;.83,-16.78,;-.5,-16.02,;-1.83,-16.79,;-1.83,-18.34,;-3.17,-19.12,;-4.5,-18.35,;-4.5,-16.8,;-3.17,-16.03,;-5.84,-19.11,;-5.83,-20.65,;-7.16,-21.42,;-8.5,-20.65,;-9.83,-21.42,;-11.16,-20.66,;-11.16,-19.11,;-9.83,-18.34,;-8.5,-19.11,;-7.17,-18.34,;-9.82,-22.96,;-11.15,-23.73,;-8.49,-23.73,;3.89,-18.14,;5.35,-18.61,;6.49,-17.57,;5.68,-20.11,;4.53,-21.15,;3.07,-20.67,;2.74,-19.17,;1.28,-18.69,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(26(33-37-28)25-23(30)4-3-5-24(25)31)15-36-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-32-27(21)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 380 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336650
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(nnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-.19,-22.75,;-.5,-24.26,;-1.96,-24.74,;.65,-25.28,;2.16,-24.96,;2.93,-26.29,;1.9,-27.44,;.5,-26.81,;-.83,-27.59,;-2.17,-26.82,;-3.5,-27.6,;-3.49,-29.15,;-4.83,-29.92,;-6.16,-29.15,;-6.16,-27.6,;-4.83,-26.83,;-7.5,-29.92,;-7.49,-31.45,;-8.82,-32.22,;-10.16,-31.45,;-11.5,-32.22,;-12.83,-31.46,;-12.84,-29.91,;-11.5,-29.14,;-10.16,-29.91,;-8.83,-29.14,;-14.16,-32.23,;-15.5,-31.47,;-14.16,-33.77,;2.23,-28.94,;3.69,-29.41,;4.83,-28.37,;4.01,-30.91,;2.87,-31.95,;1.4,-31.47,;1.08,-29.97,;-.39,-29.5,)| Show InChI InChI=1S/C27H20Cl2N4O4/c1-14(2)25-18(24(33-37-25)23-19(28)4-3-5-20(23)29)13-36-17-9-6-15(7-10-17)16-8-11-21-22(12-16)31-32-26(30-21)27(34)35/h3-12,14H,13H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 360 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336651
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(C(O)=O)c(C)cc2c1)-c1c(Cl)cccc1Cl |(20.98,-22.11,;20.67,-23.61,;19.21,-24.1,;21.82,-24.64,;23.33,-24.31,;24.1,-25.64,;23.08,-26.79,;21.67,-26.17,;20.34,-26.94,;19,-26.18,;17.67,-26.95,;17.68,-28.5,;16.34,-29.27,;15.01,-28.5,;15.01,-26.96,;16.34,-26.19,;13.67,-29.27,;13.68,-30.81,;12.35,-31.58,;11.01,-30.81,;9.68,-31.58,;8.35,-30.81,;7.02,-31.59,;5.68,-30.82,;7.02,-33.13,;8.34,-29.27,;7.01,-28.5,;9.68,-28.5,;11.01,-29.27,;12.34,-28.5,;23.4,-28.29,;24.86,-28.76,;26,-27.73,;25.18,-30.26,;24.04,-31.3,;22.57,-30.83,;22.25,-29.32,;20.79,-28.85,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)26-23(31)5-4-6-24(26)32)15-37-21-10-7-18(8-11-21)19-9-12-25-20(14-19)13-17(3)27(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 38 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336660
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)Oc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(-5.2,-12.59,;-5.2,-14.13,;-6.53,-14.9,;-3.86,-14.9,;-3.86,-16.44,;-5.2,-17.21,;-5.19,-18.76,;-3.86,-19.52,;-2.53,-18.75,;-1.19,-19.52,;.14,-18.75,;.13,-17.22,;-1.2,-16.44,;-2.53,-17.21,;1.47,-16.45,;2.8,-17.22,;4.14,-16.45,;4.13,-14.9,;5.46,-14.12,;6.8,-14.89,;8.13,-14.11,;9.53,-14.74,;10.56,-13.59,;9.79,-12.26,;8.28,-12.58,;7.13,-11.56,;7.44,-10.05,;5.67,-12.04,;9.86,-16.24,;11.32,-16.71,;12.46,-15.67,;11.64,-18.21,;10.5,-19.25,;9.03,-18.77,;8.71,-17.27,;7.24,-16.79,;2.8,-14.13,;1.47,-14.9,;-6.52,-19.53,;-7.86,-18.77,;-6.52,-21.07,)| Show InChI InChI=1S/C32H28Cl2N2O5/c1-17(2)31-23(30(36-41-31)29-24(33)6-5-7-25(29)34)16-39-21-11-8-19(9-12-21)20-10-13-26-22(14-20)28(40-18(3)4)15-27(35-26)32(37)38/h5-15,17-18H,16H2,1-4H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336657
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(19.87,-48.44,;18.54,-49.21,;18.54,-50.75,;17.2,-51.52,;17.21,-53.07,;18.54,-53.83,;19.87,-53.06,;21.21,-53.83,;22.54,-53.06,;22.53,-51.52,;21.2,-50.75,;19.87,-51.52,;23.87,-50.75,;25.2,-51.53,;26.54,-50.75,;26.53,-49.2,;27.86,-48.43,;29.2,-49.19,;30.53,-48.42,;31.93,-49.04,;32.96,-47.9,;32.19,-46.57,;30.68,-46.89,;29.53,-45.87,;29.84,-44.36,;28.07,-46.35,;32.26,-50.55,;33.72,-51.01,;34.86,-49.98,;34.04,-52.52,;32.9,-53.56,;31.43,-53.08,;31.11,-51.58,;29.64,-51.1,;25.2,-48.44,;23.87,-49.21,;15.88,-53.84,;14.54,-53.08,;15.88,-55.38,)| Show InChI InChI=1S/C31H26Cl2N2O4/c1-4-18-15-27(31(36)37)34-26-13-10-20(14-22(18)26)19-8-11-21(12-9-19)38-16-23-29(35-39-30(23)17(2)3)28-24(32)6-5-7-25(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 75 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336652
(CHEMBL1672457 | Ethyl 6-[4-({[3-(2,6-dichloropheny...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1cc2ccc(nc2cc1F)C(O)=O)-c1c(Cl)cccc1Cl |(43.05,-20.99,;42.74,-22.49,;41.27,-22.98,;43.89,-23.52,;45.39,-23.19,;46.17,-24.52,;45.14,-25.67,;43.74,-25.05,;42.41,-25.82,;41.07,-25.06,;39.74,-25.83,;39.74,-27.38,;38.41,-28.15,;37.07,-27.38,;37.07,-25.84,;38.4,-25.07,;35.74,-28.15,;34.41,-27.38,;33.07,-28.15,;31.74,-27.38,;30.41,-28.15,;30.41,-29.69,;31.75,-30.46,;33.07,-29.69,;34.41,-30.46,;35.74,-29.69,;37.08,-30.45,;29.08,-30.47,;27.75,-29.7,;29.09,-32.01,;45.46,-27.17,;46.92,-27.64,;48.06,-26.61,;47.25,-29.14,;46.1,-30.18,;44.64,-29.71,;44.32,-28.2,;42.85,-27.73,)| Show InChI InChI=1S/C29H21Cl2FN2O4/c1-15(2)28-20(27(34-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)19-12-17-8-11-24(29(35)36)33-25(17)13-23(19)32/h3-13,15H,14H2,1-2H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336653
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-2.92,-34.15,;-3.23,-35.66,;-4.69,-36.15,;-2.08,-36.69,;-.57,-36.36,;.2,-37.69,;-.83,-38.84,;-2.23,-38.21,;-3.56,-38.99,;-4.9,-38.22,;-6.23,-39,;-7.56,-38.23,;-8.89,-39.01,;-8.89,-40.55,;-7.56,-41.32,;-7.56,-42.86,;-6.22,-40.55,;-10.23,-41.32,;-10.22,-42.85,;-11.56,-43.63,;-12.9,-42.85,;-14.23,-43.62,;-15.56,-42.86,;-15.57,-41.31,;-14.23,-40.54,;-12.9,-41.31,;-11.57,-40.55,;-16.89,-43.64,;-18.23,-42.87,;-16.89,-45.18,;-.5,-40.34,;.96,-40.81,;2.1,-39.77,;1.28,-42.31,;.14,-43.35,;-1.33,-42.88,;-1.65,-41.37,;-3.12,-40.9,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)15-37-20-9-10-21(17(3)13-20)18-7-11-25-19(14-18)8-12-26(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336659
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(18.6,3.49,;18.6,1.95,;19.93,1.18,;19.93,-.36,;18.59,-1.13,;18.6,-2.68,;19.93,-3.44,;21.26,-2.67,;22.6,-3.45,;23.93,-2.67,;23.92,-1.14,;22.59,-.37,;21.26,-1.13,;25.26,-.37,;26.59,-1.14,;27.93,-.37,;27.92,1.18,;29.25,1.96,;30.59,1.19,;31.92,1.97,;33.33,1.34,;34.35,2.49,;33.58,3.82,;32.07,3.49,;30.92,4.52,;31.23,6.03,;29.46,4.03,;33.65,-.16,;35.11,-.63,;36.25,.41,;35.44,-2.13,;34.29,-3.17,;32.82,-2.7,;32.5,-1.19,;31.04,-.72,;26.59,1.95,;25.26,1.17,;17.27,-3.46,;15.93,-2.69,;17.27,-5,)| Show InChI InChI=1S/C31H26Cl2N2O5/c1-4-38-27-15-26(31(36)37)34-25-13-10-19(14-21(25)27)18-8-11-20(12-9-18)39-16-22-29(35-40-30(22)17(2)3)28-23(32)6-5-7-24(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336641
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336642
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(25.81,-9.4,;24.48,-10.17,;24.47,-11.71,;23.14,-12.48,;23.14,-14.02,;21.81,-14.79,;21.81,-16.34,;23.14,-17.1,;24.47,-16.33,;25.81,-17.1,;27.14,-16.33,;27.14,-14.8,;25.81,-14.02,;24.47,-14.79,;28.47,-14.03,;29.8,-14.8,;31.14,-14.03,;31.14,-12.48,;32.47,-11.7,;33.8,-12.47,;35.13,-11.69,;36.54,-12.32,;37.56,-11.17,;36.79,-9.84,;35.28,-10.16,;34.13,-9.14,;34.45,-7.63,;32.67,-9.62,;36.86,-13.82,;38.32,-14.29,;39.46,-13.25,;38.65,-15.79,;37.5,-16.83,;36.04,-16.35,;35.71,-14.85,;34.25,-14.38,;29.8,-11.71,;28.47,-12.48,;20.48,-17.11,;19.14,-16.35,;20.49,-18.65,)| Show InChI InChI=1S/C32H28Cl2N2O5/c1-4-14-39-28-16-27(32(37)38)35-26-13-10-20(15-22(26)28)19-8-11-21(12-9-19)40-17-23-30(36-41-31(23)18(2)3)29-24(33)6-5-7-25(29)34/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336643
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)COc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(1.95,-22.02,;3.28,-22.79,;4.61,-22.02,;3.28,-24.33,;4.61,-25.1,;4.61,-26.64,;3.28,-27.41,;3.28,-28.95,;4.62,-29.72,;5.94,-28.95,;7.29,-29.72,;8.61,-28.95,;8.61,-27.41,;7.28,-26.64,;5.95,-27.41,;9.94,-26.64,;11.28,-27.41,;12.61,-26.64,;12.61,-25.09,;13.94,-24.32,;15.28,-25.08,;16.61,-24.31,;18.01,-24.93,;19.04,-23.79,;18.26,-22.45,;16.76,-22.78,;15.61,-21.76,;15.92,-20.25,;14.15,-22.24,;18.33,-26.43,;19.79,-26.9,;20.93,-25.87,;20.12,-28.4,;18.98,-29.45,;17.51,-28.97,;17.19,-27.47,;15.72,-26.99,;11.27,-24.33,;9.95,-25.1,;1.95,-29.73,;.62,-28.96,;1.96,-31.27,)| Show InChI InChI=1S/C33H30Cl2N2O5/c1-18(2)16-41-29-15-28(33(38)39)36-27-13-10-21(14-23(27)29)20-8-11-22(12-9-20)40-17-24-31(37-42-32(24)19(3)4)30-25(34)6-5-7-26(30)35/h5-15,18-19H,16-17H2,1-4H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 81 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336648
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(nc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.71,-13.37,;20.4,-14.88,;18.94,-15.36,;21.55,-15.9,;23.05,-15.58,;23.83,-16.91,;22.8,-18.06,;21.4,-17.43,;20.07,-18.21,;18.73,-17.44,;17.4,-18.22,;17.41,-19.77,;16.07,-20.54,;14.73,-19.77,;14.74,-18.22,;16.07,-17.45,;13.4,-20.54,;13.4,-22.07,;12.08,-22.84,;10.73,-22.07,;9.41,-22.84,;8.08,-22.08,;8.07,-20.53,;9.41,-19.76,;9.41,-18.22,;10.74,-20.53,;12.07,-19.76,;6.75,-22.85,;5.41,-22.09,;6.75,-24.39,;23.12,-19.56,;24.58,-20.03,;25.72,-18.99,;24.91,-21.53,;23.77,-22.57,;22.3,-22.09,;21.98,-20.59,;20.51,-20.12,)| Show InChI InChI=1S/C29H23Cl2N3O4/c1-15(2)27-21(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-19-10-7-17(8-11-19)18-9-12-24-20(13-18)16(3)32-28(33-24)29(35)36/h4-13,15H,14H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336649
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(43.61,-12.66,;43.3,-14.17,;41.83,-14.66,;44.45,-15.2,;45.95,-14.87,;46.73,-16.2,;45.7,-17.35,;44.3,-16.72,;42.97,-17.5,;41.63,-16.73,;40.3,-17.51,;40.3,-19.06,;38.97,-19.83,;37.63,-19.06,;37.63,-17.52,;38.96,-16.74,;36.3,-19.83,;36.3,-21.36,;34.97,-22.14,;33.63,-21.36,;32.31,-22.13,;30.97,-21.37,;30.97,-19.82,;32.3,-19.05,;33.63,-19.82,;34.97,-19.06,;29.64,-22.15,;28.31,-21.38,;29.65,-23.69,;46.02,-18.85,;47.48,-19.32,;48.62,-18.28,;47.81,-20.82,;46.66,-21.86,;45.2,-21.39,;44.88,-19.88,;43.41,-19.41,)| Show InChI InChI=1S/C28H21Cl2N3O4/c1-15(2)27-19(26(33-37-27)25-20(29)4-3-5-21(25)30)14-36-18-9-6-16(7-10-18)17-8-11-22-23(12-17)31-13-24(32-22)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 690 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336654
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1C)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(19.02,-32.09,;18.7,-33.59,;17.24,-34.08,;19.85,-34.62,;21.36,-34.29,;22.13,-35.62,;21.11,-36.77,;19.7,-36.14,;18.37,-36.92,;17.04,-36.15,;15.7,-36.93,;15.71,-38.48,;14.37,-39.25,;13.04,-38.48,;13.04,-36.94,;14.37,-36.17,;14.36,-34.63,;11.7,-39.25,;11.71,-40.78,;10.38,-41.56,;9.04,-40.79,;7.71,-41.55,;6.38,-40.79,;6.38,-39.25,;7.71,-38.48,;9.04,-39.24,;10.37,-38.48,;5.05,-41.57,;3.71,-40.8,;5.06,-43.11,;21.43,-38.27,;22.89,-38.74,;24.03,-37.71,;23.22,-40.24,;22.07,-41.28,;20.6,-40.81,;20.28,-39.3,;18.82,-38.83,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-21(28(34-38-29)27-22(31)5-4-6-23(27)32)15-37-26-12-9-18(13-17(26)3)19-7-10-24-20(14-19)8-11-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336659
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(18.6,3.49,;18.6,1.95,;19.93,1.18,;19.93,-.36,;18.59,-1.13,;18.6,-2.68,;19.93,-3.44,;21.26,-2.67,;22.6,-3.45,;23.93,-2.67,;23.92,-1.14,;22.59,-.37,;21.26,-1.13,;25.26,-.37,;26.59,-1.14,;27.93,-.37,;27.92,1.18,;29.25,1.96,;30.59,1.19,;31.92,1.97,;33.33,1.34,;34.35,2.49,;33.58,3.82,;32.07,3.49,;30.92,4.52,;31.23,6.03,;29.46,4.03,;33.65,-.16,;35.11,-.63,;36.25,.41,;35.44,-2.13,;34.29,-3.17,;32.82,-2.7,;32.5,-1.19,;31.04,-.72,;26.59,1.95,;25.26,1.17,;17.27,-3.46,;15.93,-2.69,;17.27,-5,)| Show InChI InChI=1S/C31H26Cl2N2O5/c1-4-38-27-15-26(31(36)37)34-25-13-10-19(14-21(25)27)18-8-11-20(12-9-18)39-16-22-29(35-40-30(22)17(2)3)28-23(32)6-5-7-24(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336643
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)COc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(1.95,-22.02,;3.28,-22.79,;4.61,-22.02,;3.28,-24.33,;4.61,-25.1,;4.61,-26.64,;3.28,-27.41,;3.28,-28.95,;4.62,-29.72,;5.94,-28.95,;7.29,-29.72,;8.61,-28.95,;8.61,-27.41,;7.28,-26.64,;5.95,-27.41,;9.94,-26.64,;11.28,-27.41,;12.61,-26.64,;12.61,-25.09,;13.94,-24.32,;15.28,-25.08,;16.61,-24.31,;18.01,-24.93,;19.04,-23.79,;18.26,-22.45,;16.76,-22.78,;15.61,-21.76,;15.92,-20.25,;14.15,-22.24,;18.33,-26.43,;19.79,-26.9,;20.93,-25.87,;20.12,-28.4,;18.98,-29.45,;17.51,-28.97,;17.19,-27.47,;15.72,-26.99,;11.27,-24.33,;9.95,-25.1,;1.95,-29.73,;.62,-28.96,;1.96,-31.27,)| Show InChI InChI=1S/C33H30Cl2N2O5/c1-18(2)16-41-29-15-28(33(38)39)36-27-13-10-21(14-23(27)29)20-8-11-22(12-9-20)40-17-24-31(37-42-32(24)19(3)4)30-25(34)6-5-7-26(30)35/h5-15,18-19H,16-17H2,1-4H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 78 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM30329
(Naphthoic acid-based analog, 1b)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-3.6,6.71,;-2.16,7.25,;-1.91,8.77,;-.97,6.27,;.52,6.66,;1.35,5.37,;.38,4.18,;-1.06,4.74,;-2.39,3.97,;-3.73,4.74,;-5.06,3.97,;-6.39,4.74,;-7.73,3.97,;-7.73,2.43,;-6.39,1.66,;-5.06,2.43,;-9.06,1.66,;-9.06,.12,;-10.39,-.65,;-11.73,.12,;-13.06,-.65,;-14.39,.12,;-14.39,1.66,;-13.06,2.43,;-11.73,1.66,;-10.39,2.43,;-13.06,-2.19,;-14.39,-2.96,;-11.73,-2.96,;.76,2.69,;-.28,1.55,;-1.78,1.89,;.18,.08,;1.68,-.26,;2.73,.88,;2.27,2.35,;3.31,3.48,)| Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 68 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336647
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(nccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(1.48,-11.95,;1.16,-13.46,;-.3,-13.94,;2.31,-14.48,;3.82,-14.16,;4.59,-15.49,;3.57,-16.64,;2.16,-16.01,;.83,-16.78,;-.5,-16.02,;-1.83,-16.79,;-1.83,-18.34,;-3.17,-19.12,;-4.5,-18.35,;-4.5,-16.8,;-3.17,-16.03,;-5.84,-19.11,;-5.83,-20.65,;-7.16,-21.42,;-8.5,-20.65,;-9.83,-21.42,;-11.16,-20.66,;-11.16,-19.11,;-9.83,-18.34,;-8.5,-19.11,;-7.17,-18.34,;-9.82,-22.96,;-11.15,-23.73,;-8.49,-23.73,;3.89,-18.14,;5.35,-18.61,;6.49,-17.57,;5.68,-20.11,;4.53,-21.15,;3.07,-20.67,;2.74,-19.17,;1.28,-18.69,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(26(33-37-28)25-23(30)4-3-5-24(25)31)15-36-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-32-27(21)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 190 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336655
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(O)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.69,-31.32,;40.38,-32.83,;38.92,-33.31,;41.53,-33.86,;43.04,-33.53,;43.81,-34.86,;42.78,-36.01,;41.38,-35.38,;40.05,-36.16,;38.71,-35.39,;37.38,-36.17,;37.39,-37.72,;36.05,-38.49,;34.72,-37.72,;34.72,-36.17,;36.05,-35.4,;33.38,-38.49,;33.39,-40.02,;32.06,-40.79,;30.72,-40.02,;29.39,-40.79,;28.06,-40.03,;28.05,-38.48,;29.39,-37.71,;29.39,-36.17,;30.72,-38.48,;32.05,-37.71,;26.73,-40.81,;25.39,-40.04,;26.73,-42.35,;43.11,-37.51,;44.57,-37.98,;45.71,-36.94,;44.89,-39.48,;43.75,-40.52,;42.28,-40.05,;41.96,-38.54,;40.49,-38.07,)| Show InChI InChI=1S/C29H22Cl2N2O5/c1-15(2)28-20(27(33-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)17-8-11-23-19(12-17)25(34)13-24(32-23)29(35)36/h3-13,15H,14H2,1-2H3,(H,32,34)(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 51 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336656
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(5.96,-43.48,;5.64,-44.99,;4.18,-45.47,;6.79,-46.01,;8.3,-45.69,;9.07,-47.02,;8.05,-48.17,;6.64,-47.54,;5.31,-48.31,;3.98,-47.55,;2.65,-48.32,;2.65,-49.87,;1.31,-50.65,;-.02,-49.88,;-.02,-48.33,;1.31,-47.56,;-1.35,-50.64,;-1.35,-52.18,;-2.68,-52.95,;-4.02,-52.18,;-5.35,-52.95,;-6.68,-52.19,;-6.68,-50.64,;-5.35,-49.87,;-5.35,-48.33,;-4.02,-50.64,;-2.68,-49.87,;-8.01,-52.96,;-9.35,-52.2,;-8,-54.5,;8.37,-49.67,;9.83,-50.14,;10.97,-49.1,;10.16,-51.64,;9.01,-52.68,;7.55,-52.2,;7.22,-50.7,;5.76,-50.22,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)15-37-20-10-7-18(8-11-20)19-9-12-25-21(14-19)17(3)13-26(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 81 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM30329
(Naphthoic acid-based analog, 1b)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-3.6,6.71,;-2.16,7.25,;-1.91,8.77,;-.97,6.27,;.52,6.66,;1.35,5.37,;.38,4.18,;-1.06,4.74,;-2.39,3.97,;-3.73,4.74,;-5.06,3.97,;-6.39,4.74,;-7.73,3.97,;-7.73,2.43,;-6.39,1.66,;-5.06,2.43,;-9.06,1.66,;-9.06,.12,;-10.39,-.65,;-11.73,.12,;-13.06,-.65,;-14.39,.12,;-14.39,1.66,;-13.06,2.43,;-11.73,1.66,;-10.39,2.43,;-13.06,-2.19,;-14.39,-2.96,;-11.73,-2.96,;.76,2.69,;-.28,1.55,;-1.78,1.89,;.18,.08,;1.68,-.26,;2.73,.88,;2.27,2.35,;3.31,3.48,)| Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 87 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336648
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(nc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.71,-13.37,;20.4,-14.88,;18.94,-15.36,;21.55,-15.9,;23.05,-15.58,;23.83,-16.91,;22.8,-18.06,;21.4,-17.43,;20.07,-18.21,;18.73,-17.44,;17.4,-18.22,;17.41,-19.77,;16.07,-20.54,;14.73,-19.77,;14.74,-18.22,;16.07,-17.45,;13.4,-20.54,;13.4,-22.07,;12.08,-22.84,;10.73,-22.07,;9.41,-22.84,;8.08,-22.08,;8.07,-20.53,;9.41,-19.76,;9.41,-18.22,;10.74,-20.53,;12.07,-19.76,;6.75,-22.85,;5.41,-22.09,;6.75,-24.39,;23.12,-19.56,;24.58,-20.03,;25.72,-18.99,;24.91,-21.53,;23.77,-22.57,;22.3,-22.09,;21.98,-20.59,;20.51,-20.12,)| Show InChI InChI=1S/C29H23Cl2N3O4/c1-15(2)27-21(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-19-10-7-17(8-11-19)18-9-12-24-20(13-18)16(3)32-28(33-24)29(35)36/h4-13,15H,14H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336649
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(43.61,-12.66,;43.3,-14.17,;41.83,-14.66,;44.45,-15.2,;45.95,-14.87,;46.73,-16.2,;45.7,-17.35,;44.3,-16.72,;42.97,-17.5,;41.63,-16.73,;40.3,-17.51,;40.3,-19.06,;38.97,-19.83,;37.63,-19.06,;37.63,-17.52,;38.96,-16.74,;36.3,-19.83,;36.3,-21.36,;34.97,-22.14,;33.63,-21.36,;32.31,-22.13,;30.97,-21.37,;30.97,-19.82,;32.3,-19.05,;33.63,-19.82,;34.97,-19.06,;29.64,-22.15,;28.31,-21.38,;29.65,-23.69,;46.02,-18.85,;47.48,-19.32,;48.62,-18.28,;47.81,-20.82,;46.66,-21.86,;45.2,-21.39,;44.88,-19.88,;43.41,-19.41,)| Show InChI InChI=1S/C28H21Cl2N3O4/c1-15(2)27-19(26(33-37-27)25-20(29)4-3-5-21(25)30)14-36-18-9-6-16(7-10-18)17-8-11-22-23(12-17)31-13-24(32-22)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 150 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336652
(CHEMBL1672457 | Ethyl 6-[4-({[3-(2,6-dichloropheny...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1cc2ccc(nc2cc1F)C(O)=O)-c1c(Cl)cccc1Cl |(43.05,-20.99,;42.74,-22.49,;41.27,-22.98,;43.89,-23.52,;45.39,-23.19,;46.17,-24.52,;45.14,-25.67,;43.74,-25.05,;42.41,-25.82,;41.07,-25.06,;39.74,-25.83,;39.74,-27.38,;38.41,-28.15,;37.07,-27.38,;37.07,-25.84,;38.4,-25.07,;35.74,-28.15,;34.41,-27.38,;33.07,-28.15,;31.74,-27.38,;30.41,-28.15,;30.41,-29.69,;31.75,-30.46,;33.07,-29.69,;34.41,-30.46,;35.74,-29.69,;37.08,-30.45,;29.08,-30.47,;27.75,-29.7,;29.09,-32.01,;45.46,-27.17,;46.92,-27.64,;48.06,-26.61,;47.25,-29.14,;46.1,-30.18,;44.64,-29.71,;44.32,-28.2,;42.85,-27.73,)| Show InChI InChI=1S/C29H21Cl2FN2O4/c1-15(2)28-20(27(34-38-28)26-21(30)4-3-5-22(26)31)14-37-18-9-6-16(7-10-18)19-12-17-8-11-24(29(35)36)33-25(17)13-23(19)32/h3-13,15H,14H2,1-2H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 240 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336657
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CCc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O |(19.87,-48.44,;18.54,-49.21,;18.54,-50.75,;17.2,-51.52,;17.21,-53.07,;18.54,-53.83,;19.87,-53.06,;21.21,-53.83,;22.54,-53.06,;22.53,-51.52,;21.2,-50.75,;19.87,-51.52,;23.87,-50.75,;25.2,-51.53,;26.54,-50.75,;26.53,-49.2,;27.86,-48.43,;29.2,-49.19,;30.53,-48.42,;31.93,-49.04,;32.96,-47.9,;32.19,-46.57,;30.68,-46.89,;29.53,-45.87,;29.84,-44.36,;28.07,-46.35,;32.26,-50.55,;33.72,-51.01,;34.86,-49.98,;34.04,-52.52,;32.9,-53.56,;31.43,-53.08,;31.11,-51.58,;29.64,-51.1,;25.2,-48.44,;23.87,-49.21,;15.88,-53.84,;14.54,-53.08,;15.88,-55.38,)| Show InChI InChI=1S/C31H26Cl2N2O4/c1-4-18-15-27(31(36)37)34-26-13-10-20(14-22(18)26)19-8-11-21(12-9-19)38-16-23-29(35-39-30(23)17(2)3)28-24(32)6-5-7-25(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 32 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336656
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(cc(C)c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(5.96,-43.48,;5.64,-44.99,;4.18,-45.47,;6.79,-46.01,;8.3,-45.69,;9.07,-47.02,;8.05,-48.17,;6.64,-47.54,;5.31,-48.31,;3.98,-47.55,;2.65,-48.32,;2.65,-49.87,;1.31,-50.65,;-.02,-49.88,;-.02,-48.33,;1.31,-47.56,;-1.35,-50.64,;-1.35,-52.18,;-2.68,-52.95,;-4.02,-52.18,;-5.35,-52.95,;-6.68,-52.19,;-6.68,-50.64,;-5.35,-49.87,;-5.35,-48.33,;-4.02,-50.64,;-2.68,-49.87,;-8.01,-52.96,;-9.35,-52.2,;-8,-54.5,;8.37,-49.67,;9.83,-50.14,;10.97,-49.1,;10.16,-51.64,;9.01,-52.68,;7.55,-52.2,;7.22,-50.7,;5.76,-50.22,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)15-37-20-10-7-18(8-11-20)19-9-12-25-21(14-19)17(3)13-26(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336653
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-2.92,-34.15,;-3.23,-35.66,;-4.69,-36.15,;-2.08,-36.69,;-.57,-36.36,;.2,-37.69,;-.83,-38.84,;-2.23,-38.21,;-3.56,-38.99,;-4.9,-38.22,;-6.23,-39,;-7.56,-38.23,;-8.89,-39.01,;-8.89,-40.55,;-7.56,-41.32,;-7.56,-42.86,;-6.22,-40.55,;-10.23,-41.32,;-10.22,-42.85,;-11.56,-43.63,;-12.9,-42.85,;-14.23,-43.62,;-15.56,-42.86,;-15.57,-41.31,;-14.23,-40.54,;-12.9,-41.31,;-11.57,-40.55,;-16.89,-43.64,;-18.23,-42.87,;-16.89,-45.18,;-.5,-40.34,;.96,-40.81,;2.1,-39.77,;1.28,-42.31,;.14,-43.35,;-1.33,-42.88,;-1.65,-41.37,;-3.12,-40.9,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)15-37-20-9-10-21(17(3)13-20)18-7-11-25-19(14-18)8-12-26(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 250 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336650
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(nnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(-.19,-22.75,;-.5,-24.26,;-1.96,-24.74,;.65,-25.28,;2.16,-24.96,;2.93,-26.29,;1.9,-27.44,;.5,-26.81,;-.83,-27.59,;-2.17,-26.82,;-3.5,-27.6,;-3.49,-29.15,;-4.83,-29.92,;-6.16,-29.15,;-6.16,-27.6,;-4.83,-26.83,;-7.5,-29.92,;-7.49,-31.45,;-8.82,-32.22,;-10.16,-31.45,;-11.5,-32.22,;-12.83,-31.46,;-12.84,-29.91,;-11.5,-29.14,;-10.16,-29.91,;-8.83,-29.14,;-14.16,-32.23,;-15.5,-31.47,;-14.16,-33.77,;2.23,-28.94,;3.69,-29.41,;4.83,-28.37,;4.01,-30.91,;2.87,-31.95,;1.4,-31.47,;1.08,-29.97,;-.39,-29.5,)| Show InChI InChI=1S/C27H20Cl2N4O4/c1-14(2)25-18(24(33-37-25)23-19(28)4-3-5-20(23)29)13-36-17-9-6-15(7-10-17)16-8-11-21-22(12-16)31-32-26(30-21)27(34)35/h3-12,14H,13H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336644
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(ccnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(1.59,-1.11,;1.28,-2.62,;-.18,-3.11,;2.43,-3.65,;3.94,-3.32,;4.71,-4.65,;3.69,-5.8,;2.28,-5.17,;.95,-5.95,;-.39,-5.18,;-1.72,-5.96,;-1.71,-7.51,;-3.05,-8.28,;-4.38,-7.51,;-4.38,-5.97,;-3.05,-5.19,;-5.72,-8.28,;-5.71,-9.81,;-7.04,-10.59,;-8.38,-9.81,;-9.71,-10.58,;-11.04,-9.82,;-11.05,-8.27,;-9.71,-7.5,;-8.38,-8.27,;-7.05,-7.51,;-9.7,-12.12,;-11.04,-12.9,;-8.37,-12.89,;4.01,-7.3,;5.47,-7.77,;6.61,-6.73,;5.79,-9.27,;4.65,-10.31,;3.18,-9.84,;2.86,-8.33,;1.4,-7.86,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-19-9-6-17(7-10-19)18-8-11-20-21(29(34)35)12-13-32-25(20)14-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 560 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336644
(7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(ccnc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(1.59,-1.11,;1.28,-2.62,;-.18,-3.11,;2.43,-3.65,;3.94,-3.32,;4.71,-4.65,;3.69,-5.8,;2.28,-5.17,;.95,-5.95,;-.39,-5.18,;-1.72,-5.96,;-1.71,-7.51,;-3.05,-8.28,;-4.38,-7.51,;-4.38,-5.97,;-3.05,-5.19,;-5.72,-8.28,;-5.71,-9.81,;-7.04,-10.59,;-8.38,-9.81,;-9.71,-10.58,;-11.04,-9.82,;-11.05,-8.27,;-9.71,-7.5,;-8.38,-8.27,;-7.05,-7.51,;-9.7,-12.12,;-11.04,-12.9,;-8.37,-12.89,;4.01,-7.3,;5.47,-7.77,;6.61,-6.73,;5.79,-9.27,;4.65,-10.31,;3.18,-9.84,;2.86,-8.33,;1.4,-7.86,)| Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-19-9-6-17(7-10-19)18-8-11-20-21(29(34)35)12-13-32-25(20)14-18/h3-14,16H,15H2,1-2H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 340 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21724
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336654
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)Show SMILES CC(C)c1onc(c1COc1ccc(cc1C)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(19.02,-32.09,;18.7,-33.59,;17.24,-34.08,;19.85,-34.62,;21.36,-34.29,;22.13,-35.62,;21.11,-36.77,;19.7,-36.14,;18.37,-36.92,;17.04,-36.15,;15.7,-36.93,;15.71,-38.48,;14.37,-39.25,;13.04,-38.48,;13.04,-36.94,;14.37,-36.17,;14.36,-34.63,;11.7,-39.25,;11.71,-40.78,;10.38,-41.56,;9.04,-40.79,;7.71,-41.55,;6.38,-40.79,;6.38,-39.25,;7.71,-38.48,;9.04,-39.24,;10.37,-38.48,;5.05,-41.57,;3.71,-40.8,;5.06,-43.11,;21.43,-38.27,;22.89,-38.74,;24.03,-37.71,;23.22,-40.24,;22.07,-41.28,;20.6,-40.81,;20.28,-39.3,;18.82,-38.83,)| Show InChI InChI=1S/C30H24Cl2N2O4/c1-16(2)29-21(28(34-38-29)27-22(31)5-4-6-23(27)32)15-37-26-12-9-18(13-17(26)3)19-7-10-24-20(14-19)8-11-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 44 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this
Ligand-Target Pair | |
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