Found 8 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 |
|---|
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at glucocorticoid receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at progesterone receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 121 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant His-tagged human FXR ligand binding domain assessed as SRC-1 coactivator recruitment after 4 hrs by luminescence anal... |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 220 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant His-tagged human FXR ligand binding domain assessed as SRC-1 coactivator recruitment after 4 hrs by luminescence anal... |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bile acid receptor
(Homo sapiens (Human)) | BDBM21724
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 373 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR transfected in HEK293 cells assessed as transcriptional activity by luciferase reporter gene assay |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 193 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR transfected in HEK293 cells assessed as transcriptional activity by luciferase reporter gene assay |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | |
Mineralocorticoid receptor
(Homo sapiens (Human)) | BDBM50500349
(CHEMBL3746388)Show SMILES Cn1cc(C(O)=O)c2ccc(cc12)N1CCC(CC1)OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.45,-2.94,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-7.72,3.84,;-7.72,5.38,;-9.05,6.15,;-10.44,5.51,;-11.47,6.65,;-10.71,7.99,;-9.2,7.67,;-8.05,8.7,;-6.56,8.33,;-6.21,7.15,;-5.5,9.45,;-5.93,10.93,;-7.43,11.29,;-8.49,10.18,;-9.69,10.46,;-10.75,4,;-10.37,2.59,;-11.85,3.04,)| Show InChI InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Agonist activity at mineralocorticoid receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation |
J Med Chem 58: 9768-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01161
BindingDB Entry DOI: 10.7270/Q2G44T9T |
More data for this
Ligand-Target Pair | |
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