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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 5 group A member 2' and Ligand = 'BDBM50418303'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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374n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence p...


ACS Med Chem Lett 11: 365-370 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00442
BindingDB Entry DOI: 10.7270/Q2K35Z0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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400n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human LRH1 ligand binding domain (300 to 537 residues) expressed in Escherichia coli BL21 cells assessed as increase ...


J Med Chem 62: 11022-11034 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00753
BindingDB Entry DOI: 10.7270/Q2XK8JT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Agonist activity at recombinant full length human LRH1 expressed in HeLa cells after 24 hrs by dual-glo luciferase reporter gene assay


ACS Med Chem Lett 9: 1051-1056 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00361
BindingDB Entry DOI: 10.7270/Q2WW7MCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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n/an/an/an/a 251n/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control


J Med Chem 54: 2266-81 (2011)


Article DOI: 10.1021/jm1014296
BindingDB Entry DOI: 10.7270/Q29Z957P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 5 group A member 2


(Homo sapiens (Human))
BDBM50418303
PNG
(CHEMBL1765959)
Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@@H](O)[C@@H]2C1)C(=C)c1ccccc1 |r,c:6|
Show InChI InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay


J Med Chem 62: 11022-11034 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00753
BindingDB Entry DOI: 10.7270/Q2XK8JT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)