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Compile Data Set for Download or QSAR

Found 525 hits with Last Name = 'brouillette' and Initial = 'wj'   
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
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES [#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
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2.5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037266
PNG
((2-Acetylamino-3-carboxy-propyl)-trimethyl-ammoniu...)
Show SMILES CC(=O)NC(CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)
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2.40E+4n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50037268
PNG
((-)-Carnitine | (-)-L-Carnitine | (3R)-3-hydroxy-4...)
Show SMILES C[N+](C)(C)C[C@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 2


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50037268
PNG
((-)-Carnitine | (-)-L-Carnitine | (3R)-3-hydroxy-4...)
Show SMILES C[N+](C)(C)C[C@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 1


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50037262
PNG
((R)-3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1/t6-/m0/s1
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1.40E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 1


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037264
PNG
((S)-3-Amino-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@H](N)CC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-8(2,3)5-6(9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/p-1/t6-/m1/s1
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1.90E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50037262
PNG
((R)-3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1/t6-/m0/s1
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2.20E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 2


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037260
PNG
(3-Amino-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)CC(N)CC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-8(2,3)5-6(9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/p-1
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2.60E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50037261
PNG
(3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)CC(O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1
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2.80E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 2


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50037261
PNG
(3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)CC(O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1
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3.60E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 1


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037270
PNG
((2-Amino-3-carboxy-propyl)-trimethyl-ammonium | 3-...)
Show SMILES C[N+](C)(C)CC(N)CC([O-])=O
Show InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3
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4.00E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037269
PNG
(3-Acetyl-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(=O)C(CC([O-])=O)CC(C)(C)C
Show InChI InChI=1S/C10H18O3/c1-7(11)8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)/p-1
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4.10E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50037263
PNG
((S)-3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@H](O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1/t6-/m1/s1
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6.70E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 2


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037262
PNG
((R)-3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1/t6-/m0/s1
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7.50E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037261
PNG
(3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)CC(O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1
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8.30E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037267
PNG
((R)-3-Amino-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@@H](N)CC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-8(2,3)5-6(9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/p-1/t6-/m0/s1
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9.20E+6n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50037260
PNG
(3-Amino-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)CC(N)CC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-8(2,3)5-6(9)4-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/p-1
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2.00E+7n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against neonatal rat cardiac myocyte carnitine palmitoyltransferase 2


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037263
PNG
((S)-3-Hydroxy-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(C)(C)C[C@H](O)CC([O-])=O
Show InChI InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/p-1/t6-/m1/s1
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2.03E+7n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Carnitine acetylase


(Homo sapiens (Human))
BDBM50037265
PNG
(3-Acetylamino-5,5-dimethyl-hexanoic acid anion)
Show SMILES CC(=O)NC(CC([O-])=O)CC(C)(C)C
Show InChI InChI=1S/C10H19NO3/c1-7(12)11-8(5-9(13)14)6-10(2,3)4/h8H,5-6H2,1-4H3,(H,11,12)(H,13,14)/p-1
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2.50E+7n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Tested against pigeon breast carnitine acyltransferase


J Med Chem 37: 3247-51 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4CXR
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6](=O)-[#6@H]-1-[#8]-[#6](=[#6]-[#6@@H](\[#7]=[#6](/[#7])-[#7])-[#6@@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |r,c:11|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m1/s1
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n/an/a 1n/an/an/an/a6.537



University of Alabama at Birmingham



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Mus musculus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 4n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR gamma


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H]-1-[#6@@H](-[#6]=[#6](-[#8]-[#6@@H]-1-[#6@H](-[#8])-[#6@@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](/[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9-,10+/m1/s1
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n/an/a 4n/an/an/an/a6.537



University of Alabama at Birmingham



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM5265
PNG
((2S,3S,4R)-4-carbamimidamido-3-acetamido-2-[(1R,2S...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H]-1-[#6@@H](-[#6]=[#6](-[#8]-[#6@@H]-1-[#6@H](-[#8])-[#6@@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](/[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9-,10+/m1/s1
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n/an/a 5n/an/an/an/a6.537



University of Alabama at Birmingham



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Retinoic acid receptor beta


(Mus musculus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 5n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR beta


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor beta


(Mus musculus)
BDBM50031460
PNG
((2E,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E...)
Show SMILES CCC1=C(C(C)C)\C(CCC1)=C\C(\C)=C\C=C\C(\C)=C\C(O)=O |c:2|
Show InChI InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9+,17-14+,19-13+
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n/an/a 6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR beta


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 6n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 6n/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
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 |c:3|
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
Retinoic acid receptor beta


(Mus musculus)
BDBM50064254
PNG
((2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8+,16-14+
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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 binding to retinoid A receptor RAR beta


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Mus musculus)
BDBM50031460
PNG
((2E,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E...)
Show SMILES CCC1=C(C(C)C)\C(CCC1)=C\C(\C)=C\C=C\C(\C)=C\C(O)=O |c:2|
Show InChI InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9+,17-14+,19-13+
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n/an/a 10n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR gamma


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM50031460
PNG
((2E,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E...)
Show SMILES CCC1=C(C(C)C)\C(CCC1)=C\C(\C)=C\C=C\C(\C)=C\C(O)=O |c:2|
Show InChI InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9+,17-14+,19-13+
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n/an/a 11n/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
Retinoic acid receptor alpha


(Mus musculus)
BDBM50031460
PNG
((2E,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E...)
Show SMILES CCC1=C(C(C)C)\C(CCC1)=C\C(\C)=C\C=C\C(\C)=C\C(O)=O |c:2|
Show InChI InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9+,17-14+,19-13+
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n/an/a 14n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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n/an/a 31n/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
3D
3D Structure (crystal)
Retinoic acid receptor alpha


(Mus musculus)
BDBM50064254
PNG
((2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8+,16-14+
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n/an/a 31n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM50064250
PNG
((2E,4E,6E)-8-[3,4-Dihydro-2H-naphthalen-(1E)-ylide...)
Show SMILES C\C(\C=C\C=C(/C)\C=C1/CCCc2ccccc12)=C/C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7+,16-14+,18-13+
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n/an/a 35n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 48n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against H1N9 Influenza A Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Retinoic acid receptor beta


(Mus musculus)
BDBM50064250
PNG
((2E,4E,6E)-8-[3,4-Dihydro-2H-naphthalen-(1E)-ylide...)
Show SMILES C\C(\C=C\C=C(/C)\C=C1/CCCc2ccccc12)=C/C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7+,16-14+,18-13+
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n/an/a 49n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR beta


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Mus musculus)
BDBM50064250
PNG
((2E,4E,6E)-8-[3,4-Dihydro-2H-naphthalen-(1E)-ylide...)
Show SMILES C\C(\C=C\C=C(/C)\C=C1/CCCc2ccccc12)=C/C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7+,16-14+,18-13+
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n/an/a 55n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR gamma


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoic acid receptor alpha


(Mus musculus)
BDBM50053094
PNG
((2E,4E,6E)-8-[2,3-Dimethyl-cyclohex-2-en-(E)-ylide...)
Show SMILES C\C(\C=C\C=C(/C)\C=C1/CCCC(C)=C1C)=C/C(O)=O |c:13|
Show InChI InChI=1S/C18H24O2/c1-13(7-5-8-14(2)12-18(19)20)11-17-10-6-9-15(3)16(17)4/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,19,20)/b8-5+,13-7+,14-12+,17-11+
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n/an/a 55n/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
Retinoic acid receptor gamma


(Mus musculus)
BDBM50064254
PNG
((2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8+,16-14+
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n/an/a 60n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR gamma


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(Mus musculus)
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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n/an/a 82n/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
3D
3D Structure (crystal)
Retinoid X receptor alpha


(Mus musculus)
BDBM50064254
PNG
((2E,4E,6E,8Z)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8+,16-14+
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n/an/a 82n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid X receptor RXR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(Mus musculus)
BDBM50064253
PNG
((2E,4Z,6Z)-8-[3,4-Dihydro-2H-naphthalen-(1E)-ylide...)
Show SMILES C\C(\C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C/C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5-,15-7-,16-14+,18-13+
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n/an/a 284n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid X receptor RXR alpha


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
More data for this
Ligand-Target Pair
Cellular retinoic acid-binding protein I


(Gallus gallus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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n/an/a 370n/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)


BindingDB Entry DOI: 10.7270/Q2H41QFJ
More data for this
Ligand-Target Pair
Retinoic acid receptor beta


(Mus musculus)
BDBM50064252
PNG
((2Z,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E...)
Show SMILES CCC1=C(C(C)C)\C(CCC1)=C\C(\C)=C\C=C\C(\C)=C/C(O)=O |c:2|
Show InChI InChI=1S/C21H30O2/c1-6-18-11-8-12-19(21(18)15(2)3)13-16(4)9-7-10-17(5)14-20(22)23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,22,23)/b10-7+,16-9+,17-14-,19-13+
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n/an/a 371n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of binding to retinoid A receptor RAR beta


J Med Chem 41: 1679-87 (1998)


Article DOI: 10.1021/jm970635h
BindingDB Entry DOI: 10.7270/Q20864F4
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 |c:3|
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)


BindingDB Entry DOI: 10.7270/Q2H41QFJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Udorn/307/1972 H3N2))
BDBM50078329
PNG
(1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDR...)
Show SMILES CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Show InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
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n/an/a 490n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/udorn/1972(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic a...


Bioorg Med Chem 20: 4582-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.001
BindingDB Entry DOI: 10.7270/Q28S4QZS
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5266
PNG
((2S,3S,4R)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6](=O)-[#6@H]-1-[#8]-[#6](=[#6]-[#6@@H](\[#7]=[#6](/[#7])-[#7])-[#6@@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |r,c:11|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m1/s1
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n/an/a 500n/an/an/an/a6.537



University of Alabama at Birmingham



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem 7: 2487-97 (1999)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2Z036CV
More data for this
Ligand-Target Pair
Cellular retinoic acid-binding protein I


(Gallus gallus)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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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)
BDBM50053093
PNG
((2E,4E,6E)-8-Cyclohex-2-en-(E)-ylidene-3,7-dimethy...)
Show SMILES C\C(\C=C\C=C(/C)\C=C1/CCCC=C1)=C/C(O)=O |c:12|
Show InChI InChI=1S/C16H20O2/c1-13(11-15-9-4-3-5-10-15)7-6-8-14(2)12-16(17)18/h4,6-9,11-12H,3,5,10H2,1-2H3,(H,17,18)/b8-6+,13-7+,14-12+,15-11-
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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 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
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