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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Collagenase' and Ligand = 'BDBM50183724'   
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
Collagenase


(Homo sapiens (Human))
BDBM50183724
PNG
(CHEMBL207999 | N-(1-(3,3-dimethylbutanoyl)-4-(2-(h...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)C(=O)CC(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C31H38N4O5/c1-21-17-23(25-7-5-6-8-26(25)32-21)20-40-24-11-9-22(10-12-24)29(38)33-31(18-27(36)34-39)13-15-35(16-14-31)28(37)19-30(2,3)4/h5-12,17,39H,13-16,18-20H2,1-4H3,(H,33,38)(H,34,36)
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Article
PubMed
>2.13E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP9


Bioorg Med Chem Lett 16: 2699-704 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.015
BindingDB Entry DOI: 10.7270/Q2TB16H3
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50183724
PNG
(CHEMBL207999 | N-(1-(3,3-dimethylbutanoyl)-4-(2-(h...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)C(=O)CC(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C31H38N4O5/c1-21-17-23(25-7-5-6-8-26(25)32-21)20-40-24-11-9-22(10-12-24)29(38)33-31(18-27(36)34-39)13-15-35(16-14-31)28(37)19-30(2,3)4/h5-12,17,39H,13-16,18-20H2,1-4H3,(H,33,38)(H,34,36)
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Article
PubMed
>3.33E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 16: 2699-704 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.015
BindingDB Entry DOI: 10.7270/Q2TB16H3
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50183724
PNG
(CHEMBL207999 | N-(1-(3,3-dimethylbutanoyl)-4-(2-(h...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)C(=O)CC(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C31H38N4O5/c1-21-17-23(25-7-5-6-8-26(25)32-21)20-40-24-11-9-22(10-12-24)29(38)33-31(18-27(36)34-39)13-15-35(16-14-31)28(37)19-30(2,3)4/h5-12,17,39H,13-16,18-20H2,1-4H3,(H,33,38)(H,34,36)
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Article
PubMed
>5.03E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP13


Bioorg Med Chem Lett 16: 2699-704 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.015
BindingDB Entry DOI: 10.7270/Q2TB16H3
More data for this
Ligand-Target Pair