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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 281.3
BDBM23992
Wt: 295.3
BDBM23995
Purchase
Wt: 309.3
BDBM23996
Purchase
Wt: 295.3
BDBM23998
Purchase
Wt: 309.3
BDBM23999
Wt: 323.4
BDBM24000
Purchase
Wt: 337.4
BDBM24001
Wt: 311.3
BDBM24002
Wt: 325.3
BDBM24003
Wt: 339.4
BDBM24004
Wt: 325.3
BDBM24012
Wt: 295.3
BDBM24014
Purchase
Wt: 323.4
BDBM24015
Wt: 309.3
BDBM24017
Wt: 325.3
BDBM24020
Displayed 1 to 15 (of 65 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24004
PNG
(5-ethyl-5'-(4-methoxyphenyl)-1,2-dihydro-3'H-spiro...)
Show SMILES CCc1ccc2NC(=O)C3(NN=C(S3)c3ccc(OC)cc3)c2c1
Show InChI InChI=1S/C18H17N3O2S/c1-3-11-4-9-15-14(10-11)18(17(22)19-15)21-20-16(24-18)12-5-7-13(23-2)8-6-12/h4-10,21H,3H2,1-2H3,(H,19,22)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24001
PNG
(5'-(4-methylphenyl)-6-propyl-1,2-dihydro-3'H-spiro...)
Show SMILES CCCc1ccc2c(NC(=O)C22NN=C(S2)c2ccc(C)cc2)c1
Show InChI InChI=1S/C19H19N3OS/c1-3-4-13-7-10-15-16(11-13)20-18(23)19(15)22-21-17(24-19)14-8-5-12(2)6-9-14/h5-11,22H,3-4H2,1-2H3,(H,20,23)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24012
PNG
(5'-(4-methoxyphenyl)-6-methyl-1,2-dihydro-3'H-spir...)
Show SMILES COc1ccc(cc1)C1=NNC2(S1)C(=O)Nc1cc(C)ccc21
Show InChI InChI=1S/C17H15N3O2S/c1-10-3-8-13-14(9-10)18-16(21)17(13)20-19-15(23-17)11-4-6-12(22-2)7-5-11/h3-9,20H,1-2H3,(H,18,21)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24000
PNG
(5-ethyl-5'-(4-methylphenyl)-1,2-dihydro-3'H-spiro[...)
Show SMILES CCc1ccc2NC(=O)C3(NN=C(S3)c3ccc(C)cc3)c2c1
Show InChI InChI=1S/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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Purchase

PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.90E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24003
PNG
(5'-(4-methoxyphenyl)-5-methyl-1,2-dihydro-3'H-spir...)
Show SMILES COc1ccc(cc1)C1=NNC2(S1)C(=O)Nc1ccc(C)cc21
Show InChI InChI=1S/C17H15N3O2S/c1-10-3-8-14-13(9-10)17(16(21)18-14)20-19-15(23-17)11-4-6-12(22-2)7-5-11/h3-9,20H,1-2H3,(H,18,21)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM23999
PNG
(5-methyl-5'-(4-methylphenyl)-1,2-dihydro-3'H-spiro...)
Show SMILES Cc1ccc(cc1)C1=NNC2(S1)C(=O)Nc1ccc(C)cc21
Show InChI InChI=1S/C17H15N3OS/c1-10-3-6-12(7-4-10)15-19-20-17(22-15)13-9-11(2)5-8-14(13)18-16(17)21/h3-9,20H,1-2H3,(H,18,21)
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24015
PNG
(5'-phenyl-1-(propan-2-yl)-1,2-dihydro-3'H-spiro[in...)
Show SMILES CC(C)N1C(=O)C2(NN=C(S2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C18H17N3OS/c1-12(2)21-15-11-7-6-10-14(15)18(17(21)22)20-19-16(23-18)13-8-4-3-5-9-13/h3-12,20H,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM23998
PNG
(5'-(4-methylphenyl)-1,2-dihydro-3'H-spiro[indole-3...)
Show SMILES Cc1ccc(cc1)C1=NNC2(S1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C16H13N3OS/c1-10-6-8-11(9-7-10)14-18-19-16(21-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
PDB
MMDB

B.MOAD
DrugBank
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Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.70E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24017
PNG
(1-methyl-5'-(4-methylphenyl)-1,2-dihydro-3'H-spiro...)
Show SMILES CN1C(=O)C2(NN=C(S2)c2ccc(C)cc2)c2ccccc12
Show InChI InChI=1S/C17H15N3OS/c1-11-7-9-12(10-8-11)15-18-19-17(22-15)13-5-3-4-6-14(13)20(2)16(17)21/h3-10,19H,1-2H3
PDB
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B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24020
PNG
(5'-(4-methoxyphenyl)-1-methyl-1,2-dihydro-3'H-spir...)
Show SMILES COc1ccc(cc1)C1=NNC2(S1)C(=O)N(C)c1ccccc21
Show InChI InChI=1S/C17H15N3O2S/c1-20-14-6-4-3-5-13(14)17(16(20)21)19-18-15(23-17)11-7-9-12(22-2)10-8-11/h3-10,19H,1-2H3
PDB
MMDB

B.MOAD
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GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM23996
PNG
(5-ethyl-5'-phenyl-1,2-dihydro-3'H-spiro[indole-3,2...)
Show SMILES CCc1ccc2NC(=O)C3(NN=C(S3)c3ccccc3)c2c1
Show InChI InChI=1S/C17H15N3OS/c1-2-11-8-9-14-13(10-11)17(16(21)18-14)20-19-15(22-17)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3,(H,18,21)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.60E+3n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM23995
PNG
(5-methyl-5'-phenyl-1,2-dihydro-3'H-spiro[indole-3,...)
Show SMILES Cc1ccc2NC(=O)C3(NN=C(S3)c3ccccc3)c2c1
Show InChI InChI=1S/C16H13N3OS/c1-10-7-8-13-12(9-10)16(15(20)17-13)19-18-14(21-16)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,17,20)
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.11E+4n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24002
PNG
(5'-(4-methoxyphenyl)-1,2-dihydro-3'H-spiro[indole-...)
Show SMILES COc1ccc(cc1)C1=NNC2(S1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C16H13N3O2S/c1-21-11-8-6-10(7-9-11)14-18-19-16(22-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
PDB
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PC cid
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UniChem

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Article
PubMed
n/an/a 1.34E+4n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM24014
PNG
(1-methyl-5'-phenyl-1,2-dihydro-3'H-spiro[indole-3,...)
Show SMILES CN1C(=O)C2(NN=C(S2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C16H13N3OS/c1-19-13-10-6-5-9-12(13)16(15(19)20)18-17-14(21-16)11-7-3-2-4-8-11/h2-10,18H,1H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.41E+4n/an/an/an/an/an/a



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair
ADAMTS-5 (Aggrecanase-2)


(Homo sapiens (human))
BDBM23992
PNG
(5'-phenyl-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4...)
Show SMILES O=C1Nc2ccccc2C11NN=C(S1)c1ccccc1
Show InChI InChI=1S/C15H11N3OS/c19-14-15(11-8-4-5-9-12(11)16-14)18-17-13(20-15)10-6-2-1-3-7-10/h1-9,18H,(H,16,19)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.42E+4n/an/an/an/a7.530



Wyeth Research



Assay Description
ADAMTS-5 activity was determined using a fluorescence resonance energy transfer (FRET) assay using a QF peptide containing an aggrecanase cleavage si...


Bioorg Med Chem Lett 17: 5630-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.048
BindingDB Entry DOI: 10.7270/Q2H993G9
More data for this
Ligand-Target Pair