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Compile Data Set for Download or QSAR

Found 915 hits with Last Name = 'lambert' and Initial = 'mh'   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085044
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay


Bioorg Med Chem Lett 11: 3111-3 (2001)


BindingDB Entry DOI: 10.7270/Q2B27TKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50063920
PNG
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063920
PNG
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085046
PNG
(2-((S)-1-carboxy-2-{4-[2-(5-methyl-2-phenyl-oxazol...)
Show SMILES COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay


Bioorg Med Chem Lett 11: 3111-3 (2001)


BindingDB Entry DOI: 10.7270/Q2B27TKM
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM34017
PNG
(CHEMBL104850 | phenylpropanoic acid derivative, 7)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](C(O)=O)n2cccc2)cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H24N2O4/c1-18-22(26-24(31-18)20-7-3-2-4-8-20)13-16-30-21-11-9-19(10-12-21)17-23(25(28)29)27-14-5-6-15-27/h2-12,14-15,23H,13,16-17H2,1H3,(H,28,29)/t23-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by funct...


Bioorg Med Chem Lett 11: 3111-3 (2001)


BindingDB Entry DOI: 10.7270/Q2B27TKM
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121622
PNG
(4-[2-(4-(4-Benzyl-piperazin-1-yl)-6-{[3-(4-chloro-...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H38ClN7O/c1-38(19-5-8-25-9-13-28(33)14-10-25)31-35-30(34-18-17-26-11-15-29(41)16-12-26)36-32(37-31)40-22-20-39(21-23-40)24-27-6-3-2-4-7-27/h2-4,6-7,9-16,41H,5,8,17-24H2,1H3,(H,34,35,36,37)
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8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121626
PNG
(4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...)
Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121589
PNG
(4-(2-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C27H36ClN7O2/c1-33(14-2-3-21-4-8-23(28)9-5-21)26-30-25(29-13-12-22-6-10-24(37)11-7-22)31-27(32-26)35-17-15-34(16-18-35)19-20-36/h4-11,36-37H,2-3,12-20H2,1H3,(H,29,30,31,32)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121602
PNG
(4-[2-(4-{[3-(4-Fluoro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32FN7O/c1-32(16-2-3-19-4-8-21(26)9-5-19)24-29-23(28-13-12-20-6-10-22(34)11-7-20)30-25(31-24)33-17-14-27-15-18-33/h4-11,27,34H,2-3,12-18H2,1H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121598
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H34ClN7O/c1-32-16-18-34(19-17-32)26-30-24(28-14-13-21-7-11-23(35)12-8-21)29-25(31-26)33(2)15-3-4-20-5-9-22(27)10-6-20/h5-12,35H,3-4,13-19H2,1-2H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121608
PNG
(4-[2-(4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32ClN7O/c1-32(16-2-3-19-4-8-21(26)9-5-19)24-29-23(28-13-12-20-6-10-22(34)11-7-20)30-25(31-24)33-17-14-27-15-18-33/h4-11,27,34H,2-3,12-18H2,1H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121590
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1nc(NCCc2ccc(O)cc2)nc(n1)N(C)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C27H36ClN7O/c1-19-17-35(18-20(2)30-19)27-32-25(29-15-14-22-8-12-24(36)13-9-22)31-26(33-27)34(3)16-4-5-21-6-10-23(28)11-7-21/h6-13,19-20,30,36H,4-5,14-18H2,1-3H3,(H,29,31,32,33)/t19-,20+
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103092
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103096
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)8-14(13(5)22(26)10-23)16(24)20-15(9-12(3)4)17(25)21-18-19-6-7-27-18/h6-7,10-15,26H,8-9H2,1-5H3,(H,20,24)(H,19,21,25)/t13-,14+,15-/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121584
PNG
(4-[2-(4-{[3-(3,4-Difluoro-phenyl)-propyl]-methyl-a...)
Show SMILES CN(CCCc1ccc(F)c(F)c1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H31F2N7O/c1-33(14-2-3-19-6-9-21(26)22(27)17-19)24-30-23(29-11-10-18-4-7-20(35)8-5-18)31-25(32-24)34-15-12-28-13-16-34/h4-9,17,28,35H,2-3,10-16H2,1H3,(H,29,30,31,32)
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103092
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1
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21n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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24n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121601
PNG
(4-[2-(4-{[3-(2,4-Dichloro-phenyl)-propyl]-methyl-a...)
Show SMILES CN(CCCc1ccc(Cl)cc1Cl)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H31Cl2N7O/c1-33(14-2-3-19-6-7-20(26)17-22(19)27)24-30-23(29-11-10-18-4-8-21(35)9-5-18)31-25(32-24)34-15-12-28-13-16-34/h4-9,17,28,35H,2-3,10-16H2,1H3,(H,29,30,31,32)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121604
PNG
(4-(2-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2csc(C)n2)CC1
Show InChI InChI=1S/C30H37ClN8OS/c1-22-33-26(21-41-22)20-38-16-18-39(19-17-38)30-35-28(32-14-13-24-7-11-27(40)12-8-24)34-29(36-30)37(2)15-3-4-23-5-9-25(31)10-6-23/h5-12,21,40H,3-4,13-20H2,1-2H3,(H,32,34,35,36)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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28n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103095
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C21H34N4O4/c1-7-16(25(29)13-26)15(12-14(2)3)19(27)24-18(21(4,5)6)20(28)23-17-10-8-9-11-22-17/h8-11,13-16,18,29H,7,12H2,1-6H3,(H,24,27)(H,22,23,28)/t15-,16+,18-/m1/s1
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29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121634
PNG
(4-[2-(4-(4-Allyl-piperazin-1-yl)-6-{[3-(4-chloro-p...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CC=C)CC1
Show InChI InChI=1S/C28H36ClN7O/c1-3-16-35-18-20-36(21-19-35)28-32-26(30-15-14-23-8-12-25(37)13-9-23)31-27(33-28)34(2)17-4-5-22-6-10-24(29)11-7-22/h3,6-13,37H,1,4-5,14-21H2,2H3,(H,30,31,32,33)
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121603
PNG
(4-(2-{4-[(3-Benzo[1,3]dioxol-5-yl-propyl)-methyl-a...)
Show SMILES CN(CCCc1ccc2OCOc2c1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O3/c1-32(14-2-3-20-6-9-22-23(17-20)36-18-35-22)25-29-24(28-11-10-19-4-7-21(34)8-5-19)30-26(31-25)33-15-12-27-13-16-33/h4-9,17,27,34H,2-3,10-16,18H2,1H3,(H,28,29,30,31)
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103101
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1
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31n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103100
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(N)=O)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-11(10(3)18(22)8-19)14(21)17-12(13(16)20)15(4,5)6/h8-12,22H,7H2,1-6H3,(H2,16,20)(H,17,21)/t10-,11+,12+/m0/s1
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33n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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34n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121600
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2cccnc2)CC1
Show InChI InChI=1S/C31H37ClN8O/c1-38(17-3-5-24-6-10-27(32)11-7-24)30-35-29(34-16-14-25-8-12-28(41)13-9-25)36-31(37-30)40-20-18-39(19-21-40)23-26-4-2-15-33-22-26/h2,4,6-13,15,22,41H,3,5,14,16-21,23H2,1H3,(H,34,35,36,37)
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35n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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36n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50103101
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1
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38n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP3)


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121636
PNG
(1-(4-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CCC(=O)CCN1CCN(CC1)c1nc(NCCc2ccc(O)cc2)nc(n1)N(C)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H40ClN7O2/c1-3-26(39)15-18-37-19-21-38(22-20-37)30-34-28(32-16-14-24-8-12-27(40)13-9-24)33-29(35-30)36(2)17-4-5-23-6-10-25(31)11-7-23/h6-13,40H,3-5,14-22H2,1-2H3,(H,32,33,34,35)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121625
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C30H40ClN7O/c1-36(18-4-5-23-8-12-25(31)13-9-23)29-33-28(32-17-16-24-10-14-27(39)15-11-24)34-30(35-29)38-21-19-37(20-22-38)26-6-2-3-7-26/h8-15,26,39H,2-7,16-22H2,1H3,(H,32,33,34,35)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121633
PNG
(4-[2-(4-{[3-(2-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32ClN7O/c1-32(16-4-6-20-5-2-3-7-22(20)26)24-29-23(28-13-12-19-8-10-21(34)11-9-19)30-25(31-24)33-17-14-27-15-18-33/h2-3,5,7-11,27,34H,4,6,12-18H2,1H3,(H,28,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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41n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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42n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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45n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP3)


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50103095
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C21H34N4O4/c1-7-16(25(29)13-26)15(12-14(2)3)19(27)24-18(21(4,5)6)20(28)23-17-10-8-9-11-22-17/h8-11,13-16,18,29H,7,12H2,1-6H3,(H,24,27)(H,22,23,28)/t15-,16+,18-/m1/s1
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47n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002865
PNG
(CHEMBL230730)
Show SMILES COc1ccc(cc1)C(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C42H39N3O5/c1-29-38(45-42(50-29)33-13-7-4-8-14-33)25-26-49-36-21-17-30(18-22-36)27-34(28-43-41(47)32-19-23-35(48-2)24-20-32)44-39-16-10-9-15-37(39)40(46)31-11-5-3-6-12-31/h3-24,34,44H,25-28H2,1-2H3,(H,43,47)/t34-/m0/s1
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48n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121588
PNG
(4-{2-[4-(4-Methyl-piperazin-1-yl)-6-(3-phenyl-prop...)
Show SMILES CN1CCN(CC1)c1nc(NCCc2ccc(O)cc2)nc(SCCCc2ccccc2)n1
Show InChI InChI=1S/C25H32N6OS/c1-30-15-17-31(18-16-30)24-27-23(26-14-13-21-9-11-22(32)12-10-21)28-25(29-24)33-19-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,32H,5,8,13-19H2,1H3,(H,26,27,28,29)
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121593
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2ccccn2)CC1
Show InChI InChI=1S/C31H37ClN8O/c1-38(18-4-5-24-7-11-26(32)12-8-24)30-35-29(34-17-15-25-9-13-28(41)14-10-25)36-31(37-30)40-21-19-39(20-22-40)23-27-6-2-3-16-33-27/h2-3,6-14,16,41H,4-5,15,17-23H2,1H3,(H,34,35,36,37)
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50002864
PNG
(CHEMBL398183)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCCNC2)Nc2ccccc2C(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C40H42N4O4/c1-28-36(44-40(48-28)31-13-6-3-7-14-31)22-24-47-34-20-18-29(19-21-34)25-33(27-42-39(46)32-15-10-23-41-26-32)43-37-17-9-8-16-35(37)38(45)30-11-4-2-5-12-30/h2-9,11-14,16-21,32-33,41,43H,10,15,22-27H2,1H3,(H,42,46)/t32?,33-/m0/s1
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51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay


Bioorg Med Chem Lett 17: 3916-20 (2007)

Checked by Author
Article DOI: 10.1016/j.bmcl.2007.04.111
BindingDB Entry DOI: 10.7270/Q2R49S33
More data for this
Ligand-Target Pair
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