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PDB code 1XUD

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 0.670n/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of human MMP13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/an/an/a



Universidad CEU San Pablo

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/a7.522



Aventis Pharma Deutschland GmbH



Assay Description
MMP-13 was assayed its proteolytic activity using a quenched fluorogenic substrate. The substrate hydrolysis was monitored by recording the increase ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 70n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16595
PNG
(4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-...)
Show SMILES Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc2cccc(C)c2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
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n/an/a 72n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of human MMP13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16595
PNG
(4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-...)
Show SMILES Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc2cccc(C)c2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
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n/an/a 72n/an/an/an/a7.522



Aventis Pharma Deutschland GmbH



Assay Description
MMP-13 was assayed its proteolytic activity using a quenched fluorogenic substrate. The substrate hydrolysis was monitored by recording the increase ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16594
PNG
(4-N,6-N-dibenzylpyrimidine-4,6-dicarboxamide | CHE...)
Show SMILES O=C(NCc1ccccc1)c1cc(ncn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H18N4O2/c25-19(21-12-15-7-3-1-4-8-15)17-11-18(24-14-23-17)20(26)22-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2,(H,21,25)(H,22,26)
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n/an/a 400n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of human MMP13


Citation and Details
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-13 (MMP-13)

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16594
PNG
(4-N,6-N-dibenzylpyrimidine-4,6-dicarboxamide | CHE...)
Show SMILES O=C(NCc1ccccc1)c1cc(ncn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H18N4O2/c25-19(21-12-15-7-3-1-4-8-15)17-11-18(24-14-23-17)20(26)22-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2,(H,21,25)(H,22,26)
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PubMed
n/an/a 400n/an/an/an/a7.522



Aventis Pharma Deutschland GmbH



Assay Description
MMP-13 was assayed its proteolytic activity using a quenched fluorogenic substrate. The substrate hydrolysis was monitored by recording the increase ...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output