BindingDB PrimarySearch

BDBM16596 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide::CHEMBL514794::MMP Inhibitor, 4::N,N -bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide::Pyrimidine Dicarboxamide Inhibitor, 4

SMILES: Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F

InChI Key: InChIKey=PYFRREJCFXFNRR-UHFFFAOYSA-N

Data: 17 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 16596
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	22
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) Article DOI: 10.1016/j.chembiol.2004.11.014 BindingDB Entry DOI: 10.7270/Q2WD3XTW
Aventis Pharma Deutschland GmbH					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Florida Atlantic University Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP13 expressed in Escherichia coli				Bioorg Med Chem 17: 990-1005 (2009) Article DOI: 10.1016/j.bmc.2008.03.004 BindingDB Entry DOI: 10.7270/Q2GB24ZC
Florida Atlantic University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Universidad CEU San Pablo Curated by ChEMBL					Assay Description Inhibition of MMP13 (unknown origin)				J Med Chem 57: 10205-19 (2014) Article DOI: 10.1021/jm500505f BindingDB Entry DOI: 10.7270/Q2NK3GMC
Universidad CEU San Pablo Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/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				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/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				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin) using tacrin substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2B6 (unknown origin) using bupropion substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin) using diclofenac substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using testosterone substrate				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
Translational Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of human MMP13				Bioorg Med Chem Lett 19: 47-50 (2008) Article DOI: 10.1016/j.bmcl.2008.11.038 BindingDB Entry DOI: 10.7270/Q2VT1RZP
Stony Brook University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of MMP13 (unknown origin) using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 15 mins followed by substrat...				J Med Chem 59: 313-27 (2016) BindingDB Entry DOI: 10.7270/Q20G3N0F
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of MMP13 (unknown origin) using acetyl-Pro-Leu-Gly-[2-mercapto-4-methylpentanoyl]-Leu-Gly-O-ethyl ester as substrate by microplate reader ...				J Med Chem 59: 313-27 (2016) BindingDB Entry DOI: 10.7270/Q20G3N0F
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM16596 (4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	6.8	25
Commissariat á l'Energie Atomique					Assay Description Enzyme assay using human matrix metalloproteases or ADAMTS.				J Biol Chem 287: 26647-56 (2012) Article DOI: 10.1074/jbc.M112.380782 BindingDB Entry DOI: 10.7270/Q2H993SB
Commissariat á l'Energie Atomique					More data for this Ligand-Target Pair				3D Structure (crystal)