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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.4
BDBM429694

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

Found 5 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
ADAMTS5


(Rattus norvegicus (Rat))
BDBM429694
PNG
(5-methyl-5-(2- methyl-3-oxo- 3-(4-m- tolylpiperidi...)
Show SMILES C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCC(CC1)c1cccc(C)c1 |r|
Show InChI InChI=1S/C20H27N3O3/c1-13-5-4-6-16(11-13)15-7-9-23(10-8-15)17(24)14(2)12-20(3)18(25)21-19(26)22-20/h4-6,11,14-15H,7-10,12H2,1-3H3,(H2,21,22,25,26)/t14-,20+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 37.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H).For the d...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5


(Homo sapiens (Human))
BDBM429694
PNG
(5-methyl-5-(2- methyl-3-oxo- 3-(4-m- tolylpiperidi...)
Show SMILES C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCC(CC1)c1cccc(C)c1 |r|
Show InChI InChI=1S/C20H27N3O3/c1-13-5-4-6-16(11-13)15-7-9-23(10-8-15)17(24)14(2)12-20(3)18(25)21-19(26)22-20/h4-6,11,14-15H,7-10,12H2,1-3H3,(H2,21,22,25,26)/t14-,20+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 37.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For the dose res...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM429694
PNG
(5-methyl-5-(2- methyl-3-oxo- 3-(4-m- tolylpiperidi...)
Show SMILES C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCC(CC1)c1cccc(C)c1 |r|
Show InChI InChI=1S/C20H27N3O3/c1-13-5-4-6-16(11-13)15-7-9-23(10-8-15)17(24)14(2)12-20(3)18(25)21-19(26)22-20/h4-6,11,14-15H,7-10,12H2,1-3H3,(H2,21,22,25,26)/t14-,20+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 37.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 520 MMP FRET substrate XII by human ADAMTS6.The substrate contains sequence Arg-Pro-Lys-Pro-...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM429694
PNG
(5-methyl-5-(2- methyl-3-oxo- 3-(4-m- tolylpiperidi...)
Show SMILES C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCC(CC1)c1cccc(C)c1 |r|
Show InChI InChI=1S/C20H27N3O3/c1-13-5-4-6-16(11-13)15-7-9-23(10-8-15)17(24)14(2)12-20(3)18(25)21-19(26)22-20/h4-6,11,14-15H,7-10,12H2,1-3H3,(H2,21,22,25,26)/t14-,20+/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM429694
PNG
(5-methyl-5-(2- methyl-3-oxo- 3-(4-m- tolylpiperidi...)
Show SMILES C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCC(CC1)c1cccc(C)c1 |r|
Show InChI InChI=1S/C20H27N3O3/c1-13-5-4-6-16(11-13)15-7-9-23(10-8-15)17(24)14(2)12-20(3)18(25)21-19(26)22-20/h4-6,11,14-15H,7-10,12H2,1-3H3,(H2,21,22,25,26)/t14-,20+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>100n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat# AS-27076) by human MMP13 (Chemicon, Cat#CC068).For th...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair