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PDB code 1XUR

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16592
PNG
(4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dica...)
Show SMILES O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
PDB
MMDB

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n/an/a 6.60E+3n/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 ...


Chem Biol 12: 181-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16592
PNG
(4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dica...)
Show SMILES O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
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PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of human MMP13


Bioorg Med Chem Lett 19: 47-50 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM16592
PNG
(4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dica...)
Show SMILES O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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CHEMBL
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MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 16: 8781-94 (2008)

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

Search BindingMOAD for More Affinity Data:

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