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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Fragile X mental retardation syndrome-related protein 1' and Ligand = 'BDBM504304'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fragile X mental retardation syndrome-related protein 1


(Human)
BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H46O7S.Na/c1-5-17-20-13-16(27)10-11-25(20,3)23-21(28)14-26(4)18(8-9-19(26)22(23)24(17)29)15(2)7-6-12-33-34(30,31)32;/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32);/q;+1/p-1/t15-,16-,17-,18-,19?,20+,21+,22?,23?,24-,25+,26-;/m1./s1
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 15n/an/an/an/a



Intercept Pharmaceuticals, Inc.

US Patent


Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...


US Patent US11034717 (2021)

More data for this
Ligand-Target Pair
Fragile X mental retardation syndrome-related protein 1


(Human)
BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H46O7S.Na/c1-5-17-20-13-16(27)10-11-25(20,3)23-21(28)14-26(4)18(8-9-19(26)22(23)24(17)29)15(2)7-6-12-33-34(30,31)32;/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32);/q;+1/p-1/t15-,16-,17-,18-,19?,20+,21+,22?,23?,24-,25+,26-;/m1./s1
PDB
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US Patent
n/an/an/an/a 15n/an/an/an/a



Intercept Pharmaceuticals, Inc.

US Patent


Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...


US Patent US11034717 (2021)

More data for this
Ligand-Target Pair
Fragile X mental retardation syndrome-related protein 1


(Rat)
BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H46O7S.Na/c1-5-17-20-13-16(27)10-11-25(20,3)23-21(28)14-26(4)18(8-9-19(26)22(23)24(17)29)15(2)7-6-12-33-34(30,31)32;/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32);/q;+1/p-1/t15-,16-,17-,18-,19?,20+,21+,22?,23?,24-,25+,26-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 140n/an/an/an/a



Intercept Pharmaceuticals, Inc.

US Patent


Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...


US Patent US11034717 (2021)

More data for this
Ligand-Target Pair
Fragile X mental retardation syndrome-related protein 1


(Mouse)
BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H46O7S.Na/c1-5-17-20-13-16(27)10-11-25(20,3)23-21(28)14-26(4)18(8-9-19(26)22(23)24(17)29)15(2)7-6-12-33-34(30,31)32;/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32);/q;+1/p-1/t15-,16-,17-,18-,19?,20+,21+,22?,23?,24-,25+,26-;/m1./s1
PDB
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PC sid
UniChem
US Patent
n/an/an/an/a 120n/an/an/an/a



Intercept Pharmaceuticals, Inc.

US Patent


Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...


US Patent US11034717 (2021)

More data for this
Ligand-Target Pair
Fragile X mental retardation syndrome-related protein 1


(Human)
BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H46O7S.Na/c1-5-17-20-13-16(27)10-11-25(20,3)23-21(28)14-26(4)18(8-9-19(26)22(23)24(17)29)15(2)7-6-12-33-34(30,31)32;/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32);/q;+1/p-1/t15-,16-,17-,18-,19?,20+,21+,22?,23?,24-,25+,26-;/m1./s1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 15n/an/an/an/a



Intercept Pharmaceuticals, Inc.

US Patent


Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...


US Patent US11034717 (2021)

More data for this
Ligand-Target Pair