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Target
Matrix metalloproteinase-9
Ligand
BDBM50171860
Substrate
n/a
Meas. Tech.
ChEMBL_307381 (CHEMBL835395)
Ki
5±n/a nM
Citation
 Khandelwal, A; Lukacova, V; Comez, D; Kroll, DM; Raha, S; Balaz, S A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands. J Med Chem 48:5437-47 (2005) [PubMed]  Article 
Target
Name:
Matrix metalloproteinase-9
Synonyms:
67 kDa matrix metalloproteinase-9 | 82 kDa matrix metalloproteinase-9 | 92 kDa gelatinase | 92 kDa type IV collagenase | CLG4B | GELB | Gelatinase B | MMP-9 | MMP9 | MMP9_HUMAN | Matrix metalloproteinase 9 (MMP-9) | Matrix metalloproteinase-9 (MMP-9) | Matrix metalloproteinase-9 (MMP9)
Type:
Enzyme
Mol. Mass.:
78452.28
Organism:
Homo sapiens (Human)
Description:
P14780
Residue:
707
Sequence:
MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRSYSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTQDGNADGKPCQFPFIFQGQSYSACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYSTCTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSERPTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYWRFSEGRGSRPQGPFLIADKWPALPRKLDSVFEERLSKKLFFFSGRQVWVYTGASVLGPRRLDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLDTHDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED
  
Inhibitor
Name:
BDBM50171860
Synonyms:
((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methoxy-phenyl)-phosphinic acid ethyl ester | CHEMBL363424
Type:
Small organic molecule
Emp. Form.:
C19H23N2O5P
Mol. Mass.:
390.3701
SMILES:
CCOP(=O)(N1Cc2ccccc2C[C@@H]1C(=O)NO)c1ccc(OC)cc1
Structure:
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