BDBM50141591 (E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid::CHEMBL291034

SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O

InChI Key InChIKey=WRGWXGCPDRRZSK-RELWKKBWSA-N

Data  6 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50141591   

TargetRetinoic acid receptor RXR-alpha(Homo sapiens (Human))
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi:  5nMAssay Description:Binding affinity against Retinoic acid receptor RXR-alpha by [3H]-9-cis-RA displacement.More data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-beta(Homo sapiens (Human))
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi:  12nMAssay Description:Displacement of [3H]-9-cis-RA from Retinoic X receptor betaMore data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-gamma(Homo sapiens (Human))
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi:  28nMAssay Description:Displacement of [3H]-9-cis-RA from retinoic X receptor gammaMore data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-gamma(Mus musculus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity against retinoic acid receptor gamma by [3H]-ATRA displacement.More data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-beta(Mus musculus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity again retinoic acid receptor beta by [3H]-ATRA displacement.More data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Homo sapiens (Human))
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity against retinoic acid receptor alpha by [3H]-ATRA displacement.More data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-alpha(Homo sapiens (Human))
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50141591((E)-3-[4-(3,5-Di-tert-butyl-2-heptyloxy-phenyl)-be...)
Show SMILES CCCCCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1cccc2sc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+
Affinity DataIC50: 83nMAssay Description:Antagonist activity for Retinoic X receptor alpha in CV1 cellsMore data for this Ligand-Target Pair