Found 6 hits Enzyme Inhibition Constant Data Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description Inhibition of human recombinant full length MMP13 by steady state kinetic assay |
J Biol Chem 282: 27781-91 (2007)
Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human MMP13 catalytic domain |
J Med Chem 51: 835-41 (2008)
Article DOI: 10.1021/jm701274v BindingDB Entry DOI: 10.7270/Q2J38TDZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 30 | 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 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description Inhibition of human recombinant MMP13 catalytic domain |
J Biol Chem 282: 27781-91 (2007)
Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Athens
Curated by ChEMBL
| Assay Description Inhibition of MMP13 |
Bioorg Med Chem 16: 8781-94 (2008)
Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(167/170 = 98%)† (Homo sapiens (Human)) | BDBM50234334
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description Inhibition of human recombinant full length MMP13-mediated type 2 collagen cleavage |
J Biol Chem 282: 27781-91 (2007)
Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |