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Compile Data Set for Download or QSAR

Found 197 hits from Allergan Inc.   
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
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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2.70E+3n/an/an/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041710
PNG
(4-(1-Hydrazono-heptyl)-thiophene-2-sulfonic acid a...)
Show SMILES CCCCCCC(N=N)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C11H19N3O2S2/c1-2-3-4-5-6-10(14-12)9-7-11(17-8-9)18(13,15)16/h7-8,10,12H,2-6H2,1H3,(H2,13,15,16)
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n/an/a 2n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041719
PNG
(4-{1-[(E)-Methoxyimino]-heptyl}-thiophene-2-sulfon...)
Show SMILES CCCCCC\C(=N/OC)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O3S2/c1-3-4-5-6-7-11(14-17-2)10-8-12(18-9-10)19(13,15)16/h8-9H,3-7H2,1-2H3,(H2,13,15,16)/b14-11+
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n/an/a 4.70n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041718
PNG
(4-Heptanoyl-thiophene-2-sulfonic acid amide | CHEM...)
Show SMILES CCCCCCC(=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C11H17NO3S2/c1-2-3-4-5-6-10(13)9-7-11(16-8-9)17(12,14)15/h7-8H,2-6H2,1H3,(H2,12,14,15)
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n/an/a 5n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041709
PNG
(4-{1-[(E)-Hydroxyimino]-heptyl}-thiophene-2-sulfon...)
Show SMILES CCCCCCC(N=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O3S2/c1-2-3-4-5-6-10(13-14)9-7-11(17-8-9)18(12,15)16/h7-8,10H,2-6H2,1H3,(H2,12,15,16)
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n/an/a 5.80n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 6n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041717
PNG
(4-Pentanoyl-thiophene-2-sulfonic acid amide | CHEM...)
Show SMILES CCCCC(=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-2-3-4-8(11)7-5-9(14-6-7)15(10,12)13/h5-6H,2-4H2,1H3,(H2,10,12,13)
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n/an/a 6.30n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041716
PNG
(4-Benzoyl-thiophene-2-sulfonic acid amide | CHEMBL...)
Show SMILES NS(=O)(=O)c1cc(cs1)C(=O)c1ccccc1
Show InChI InChI=1S/C11H9NO3S2/c12-17(14,15)10-6-9(7-16-10)11(13)8-4-2-1-3-5-8/h1-7H,(H2,12,14,15)
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n/an/a 6.80n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041714
PNG
(4-(1-Hydroxy-heptyl)-thiophene-2-sulfonic acid ami...)
Show SMILES CCCCCCC(O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C11H19NO3S2/c1-2-3-4-5-6-10(13)9-7-11(16-8-9)17(12,14)15/h7-8,10,13H,2-6H2,1H3,(H2,12,14,15)
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n/an/a 13n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041713
PNG
(4-{1-[(E)-Hydroxyimino]-pentyl}-thiophene-2-sulfon...)
Show SMILES CCCCC(N=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O3S2/c1-2-3-4-8(11-12)7-5-9(15-6-7)16(10,13)14/h5-6,8H,2-4H2,1H3,(H2,10,13,14)
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n/an/a 15n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041721
PNG
(4-Acetyl-thiophene-2-sulfonic acid amide | CHEMBL2...)
Show SMILES CC(=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H7NO3S2/c1-4(8)5-2-6(11-3-5)12(7,9)10/h2-3H,1H3,(H2,7,9,10)
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n/an/a 16n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041720
PNG
(4-(1-Amino-heptyl)-thiophene-2-sulfonic acid amide...)
Show SMILES CCCCCCC(N)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C11H20N2O2S2/c1-2-3-4-5-6-10(12)9-7-11(16-8-9)17(13,14)15/h7-8,10H,2-6,12H2,1H3,(H2,13,14,15)
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n/an/a 160n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041711
PNG
(4-[1-(tert-Butyl-dimethyl-silanyloxy)-pentyl]-thio...)
Show SMILES CCCCC(O[Si](C)(C)C(C)(C)C)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H29NO3S2Si/c1-7-8-9-13(19-22(5,6)15(2,3)4)12-10-14(20-11-12)21(16,17)18/h10-11,13H,7-9H2,1-6H3,(H2,16,17,18)
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n/an/a 200n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041715
PNG
(4-(1-Butylamino-ethyl)-thiophene-2-sulfonic acid a...)
Show SMILES CCCCNC(C)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C10H18N2O2S2/c1-3-4-5-12-8(2)9-6-10(15-7-9)16(11,13)14/h6-8,12H,3-5H2,1-2H3,(H2,11,13,14)
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n/an/a 590n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041712
PNG
(4-(1-Amino-pentyl)-thiophene-2-sulfonic acid amide...)
Show SMILES CCCCC(N)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C9H16N2O2S2/c1-2-3-4-8(10)7-5-9(14-6-7)15(11,12)13/h5-6,8H,2-4,10H2,1H3,(H2,11,12,13)
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n/an/a 626n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Activity against human carbonic anhydrase II


J Med Chem 37: 1646-51 (1994)


Article DOI: 10.1021/jm00037a015
BindingDB Entry DOI: 10.7270/Q2N015M1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4313
PNG
((2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCc2ccccc2)cc1O
Show InChI InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
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n/an/a 7.00E+3n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGF-dependent proliferation of human and guinea pig keratinocytes; range 7-15 uM


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4363
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethio...)
Show SMILES NC(=S)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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n/an/a 7.00E+3n/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGF-dependent proliferation of human and guinea pig keratinocytes; range 7-15 uM


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 19n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Effective concentration for retinoic acid receptor RAR gamma transcriptional activation


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50120063
PNG
(2,6-Difluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-5,6...)
Show SMILES CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(O)=O)c(F)c3)c(O)cc12
Show InChI InChI=1S/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)
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n/an/an/an/a>1.00E+3n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Effective concentration for retinoic acid receptor RAR gamma transcriptional activation


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50052412
PNG
(4-[(4-Bromo-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-...)
Show SMILES CC1(C)CCC(C)(C)c2c(Br)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1
Show InChI InChI=1S/C22H22BrF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
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n/an/an/a 4n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity fo retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/a 1.40E+3n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50120063
PNG
(2,6-Difluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-5,6...)
Show SMILES CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(O)=O)c(F)c3)c(O)cc12
Show InChI InChI=1S/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)
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n/an/an/an/a 112n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Effective concentration for retinoic acid receptor RAR alpha transcriptional activation


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/a 36n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity fo retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
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
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/an/an/a 240n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Effective concentration for retinoic acid receptor RAR alpha transcriptional activation


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/a 16n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR gamma


Bioorg Med Chem Lett 12: 3145-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00647-9
BindingDB Entry DOI: 10.7270/Q2WW7H0H
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50029774
PNG
(4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-naphthalen-2...)
Show SMILES Cc1ccc(cc1)C1=CCC(C)(C)c2ccc(cc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
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n/an/an/a 2n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding constant for baculovirus-expressed Retinoic acid receptor RAR alpha


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50029774
PNG
(4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-naphthalen-2...)
Show SMILES Cc1ccc(cc1)C1=CCC(C)(C)c2ccc(cc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
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n/an/an/a 3n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding constant for baculovirus-expressed Retinoic acid receptor RAR gamma


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
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
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/an/an/a 7n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50029774
PNG
(4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-naphthalen-2...)
Show SMILES Cc1ccc(cc1)C1=CCC(C)(C)c2ccc(cc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
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n/an/an/a 2n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding constant for baculovirus-expressed Retinoic acid receptor RAR beta


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
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
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/an/a 9n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Relative activity against Retinoid X receptor RXR-alpha compared to 9-cis-RA


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/an/a 0.700n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/an/a 1n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/an/a 20n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/an/a 87n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
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
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/an/a 15n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


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


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055112
PNG
(4-[(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-napht...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H21NO3S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)22(26)25-17-8-5-15(6-9-17)23(27)28/h3-11,13-14H,12H2,1-2H3,(H,25,26)(H,27,28)
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n/an/an/a 996n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055113
PNG
(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphthale...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Oc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20O4S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)23(27)28-17-8-5-15(6-9-17)22(25)26/h3-11,13-14H,12H2,1-2H3,(H,25,26)
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n/an/an/a 189n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055114
PNG
(4-(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphth...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20O2S/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27)
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n/an/an/a 20n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/a 12n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding constant for baculovirus-expressed Retinoic acid receptor RAR beta


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/a 19n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding constant for baculovirus-expressed Retinoic acid receptor RAR gamma


J Med Chem 38: 4764-7 (1996)


Article DOI: 10.1021/jm00024a003
BindingDB Entry DOI: 10.7270/Q22N5194
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
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
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/an/an/a 459n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50055113
PNG
(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphthale...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Oc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20O4S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)23(27)28-17-8-5-15(6-9-17)22(25)26/h3-11,13-14H,12H2,1-2H3,(H,25,26)
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n/an/an/a 303n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


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


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055113
PNG
(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphthale...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Oc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20O4S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)23(27)28-17-8-5-15(6-9-17)22(25)26/h3-11,13-14H,12H2,1-2H3,(H,25,26)
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n/an/an/an/a 26n/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
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
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/an/a 13n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR beta


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50055112
PNG
(4-[(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-napht...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H21NO3S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)22(26)25-17-8-5-15(6-9-17)23(27)28/h3-11,13-14H,12H2,1-2H3,(H,25,26)(H,27,28)
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n/an/an/a 94n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


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


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055114
PNG
(4-(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphth...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20O2S/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27)
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n/an/an/a 104n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055113
PNG
(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphthale...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Oc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20O4S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)23(27)28-17-8-5-15(6-9-17)22(25)26/h3-11,13-14H,12H2,1-2H3,(H,25,26)
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n/an/an/a 1.49E+3n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50055112
PNG
(4-[(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-napht...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H21NO3S/c1-24(2)12-11-18(21-4-3-13-29-21)19-14-16(7-10-20(19)24)22(26)25-17-8-5-15(6-9-17)23(27)28/h3-11,13-14H,12H2,1-2H3,(H,25,26)(H,27,28)
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n/an/an/a>10n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50055114
PNG
(4-(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphth...)
Show SMILES CC1(C)CC=C(c2cccs2)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20O2S/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27)
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n/an/an/a 129n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


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


J Med Chem 39: 5027-30 (1997)


Article DOI: 10.1021/jm960687r
BindingDB Entry DOI: 10.7270/Q2TT4Q2F
More data for this
Ligand-Target Pair
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