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BDBM50104001 4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyphenylsulfonamido)butanamide::4-Benzylsulfanyl-N-hydroxy-2-[isobutyl-(4-methoxy-benzenesulfonyl)-amino]-butyramide::CHEMBL104022

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO

InChI Key: InChIKey=TWQZYQBXMVVVCY-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50104001   
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-9


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a<0.100n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
In vitro inhibition of human matrix metalloprotease-9

J Med Chem 44: 3066-73 (2001)


BindingDB Entry DOI: 10.7270/Q27S7N24
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a<0.100n/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
Stromelysin-1


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 0.700n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloprotease-3

J Med Chem 44: 3066-73 (2001)


BindingDB Entry DOI: 10.7270/Q27S7N24
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 104n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
In vitro inhibition of human matrix metalloprotease-1

J Med Chem 44: 3066-73 (2001)


BindingDB Entry DOI: 10.7270/Q27S7N24
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 12n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP13

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
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 0.700n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
In vitro inhibition of human matrix metalloprotease-2

J Med Chem 44: 3066-73 (2001)


BindingDB Entry DOI: 10.7270/Q27S7N24
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 104n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP1

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
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 0.700n/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
Stromelysin-1


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 0.700n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to MMP3

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 3


(Homo sapiens (Human))		BDBM50104001
PNG
(4-(benzylthio)-N-hydroxy-2-(N-isobutyl-4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C(CCSCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
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n/an/a 12n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
In vitro inhibition of human matrix metalloprotease-13

J Med Chem 44: 3066-73 (2001)


BindingDB Entry DOI: 10.7270/Q27S7N24
More data for this
Ligand-Target Pair