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BDBM50035477 (2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(E)-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid::CHEMBL333032

SMILES: CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O

InChI Key: InChIKey=BYHSFJNWVLBCIM-YTYRTVNFSA-N

Data: 4 IC50  3 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50035477   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cellular retinoic acid-binding protein I


(Gallus gallus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/a 470n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit the binding of (all-E-)-RA to cytoplasmic retinoic acid-binding protein (CRABP) from chick skin


J Med Chem 37: 4499-507 (1995)


Article DOI: 10.1021/jm00052a009
BindingDB Entry DOI: 10.7270/Q2H41QFJ
More data for this
Ligand-Target Pair
Cellular retinoic acid-binding protein I


(Gallus gallus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/a 600n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to chick skin Cytoplasmic retinoic acid binding protein


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/a 8n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to mouse Retinoic acid receptor RAR alpha


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair
Cellular retinoic acid-binding protein I


(Mus musculus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/an/a 1n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/an/a>200n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to human Retinoic acid receptor RXR DEF domain


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair
Cellular retinoic acid-binding protein II


(Mus musculus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/an/a 14n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 2


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(Mus musculus)
BDBM50035477
PNG
((2E,4E,6E)-8-[2-Isopropyl-3-methyl-cyclohex-2-en-(...)
Show SMILES CC(C)C1=C(C)CCC\C1=C/C(/C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8+,16-13+,18-12+
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to mouse Retinoic acid receptor RXR alpha


J Med Chem 39: 3625-35 (1996)


Article DOI: 10.1021/jm9603126
BindingDB Entry DOI: 10.7270/Q2S46R1Z
More data for this
Ligand-Target Pair