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BDBM50138684 (1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-5-phenyl-pentyl}-phosphinic acid::2-((1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)carbamoyl)-5-phenylpentyl(1-(benzyloxycarbonyl)-2-phenylethyl)phosphinic acid::CHEMBL115774

SMILES: NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1

InChI Key: InChIKey=YQEMFOGNUTYMTJ-UHFFFAOYSA-N

Data: 11 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50138684   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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2.5n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Matrix metalloproteinase 11


(Mus musculus)
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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5n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-11


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase 11


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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5n/an/an/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP11


J Med Chem 49: 51-69 (2006)


Article DOI: 10.1021/jm050363f
BindingDB Entry DOI: 10.7270/Q20K285S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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10n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-9


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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10n/an/an/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP9


J Med Chem 49: 51-69 (2006)


Article DOI: 10.1021/jm050363f
BindingDB Entry DOI: 10.7270/Q20K285S
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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20n/an/an/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


J Med Chem 49: 51-69 (2006)


Article DOI: 10.1021/jm050363f
BindingDB Entry DOI: 10.7270/Q20K285S
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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20n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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105n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-14


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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105n/an/an/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP14


J Med Chem 49: 51-69 (2006)


Article DOI: 10.1021/jm050363f
BindingDB Entry DOI: 10.7270/Q20K285S
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-7


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1


J Med Chem 47: 325-36 (2004)


Article DOI: 10.1021/jm0308491
BindingDB Entry DOI: 10.7270/Q27080V1
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50138684
PNG
((1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-ca...)
Show SMILES NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(O)(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)
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n/an/a 2.5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP8


J Med Chem 49: 51-69 (2006)


Article DOI: 10.1021/jm050363f
BindingDB Entry DOI: 10.7270/Q20K285S
More data for this
Ligand-Target Pair