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BDBM50239954 CHEMBL4080520

SMILES: CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C

InChI Key: InChIKey=NWCGLZSPRJCLHZ-NRFANRHFSA-N

Data: 1 KI  17 IC50

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 18 hits for monomerid = 50239954   
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
Collagenase 3


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP3 expressed in baculovirus expression system using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate by FRET assay


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 expressed in baculovirus expression system using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate by FRET assay


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition ...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP8 (unknown origin) using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluore...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluore...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition ...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate additio...


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by f...


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin)


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of MMP12 (unknown origin)


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by f...


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...


Bioorg Med Chem 26: 4984-4995 (2018)


Article DOI: 10.1016/j.bmc.2018.08.020
BindingDB Entry DOI: 10.7270/Q25141SR
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP14 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluo...


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis)


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
BindingDB Entry DOI: 10.7270/Q23F4RTD
More data for this
Ligand-Target Pair