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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Stromelysin-1' and Ligand = 'BDBM50063917'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Preclinical Research Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory potency against Matrix metalloprotease-3 (MMP-3)


J Med Chem 45: 2289-93 (2002)


Article DOI: 10.1021/jm0110993
BindingDB Entry DOI: 10.7270/Q2HQ42NC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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84n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-3


Bioorg Med Chem Lett 13: 2737-40 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31SG
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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84n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-3


Bioorg Med Chem Lett 13: 2741-4 (2003)


BindingDB Entry DOI: 10.7270/Q2JQ10DK
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Kanebo Ltd.

Curated by ChEMBL


Assay Description
Activity against Matrix metalloproteinase-3 (MMP-3).


J Med Chem 41: 1209-17 (1998)


Article DOI: 10.1021/jm970404a
BindingDB Entry DOI: 10.7270/Q2SQ8ZHB
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human recombinant matrix metalloproteinase 3


Bioorg Med Chem Lett 8: 3251-6 (1999)


BindingDB Entry DOI: 10.7270/Q289152J
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3


Bioorg Med Chem Lett 9: 1691-6 (1999)


BindingDB Entry DOI: 10.7270/Q20002K2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP3)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-3


Bioorg Med Chem Lett 11: 295-9 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00626
BindingDB Entry DOI: 10.7270/Q2057KZK
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 200n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01855
BindingDB Entry DOI: 10.7270/Q2GB281X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



British Biotech Pharmaceuticals Limited

Curated by ChEMBL


Assay Description
Inhibition of Strom-1 MMP-3


Bioorg Med Chem Lett 9: 2887-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FGN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
50% inhibition of human recombinant stromelysin (MMP-3, HFS)


Bioorg Med Chem Lett 7: 193-198 (1997)


Article DOI: 10.1016/S0960-894X(96)00602-6
BindingDB Entry DOI: 10.7270/Q2057FXG
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair