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BDBM50064340 (2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide::(2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide::BB-16::CHEMBL417537::N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide

SMILES: CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO

InChI Key: InChIKey=XDJHCLNLKWGZCM-IAOVAPTHSA-N

Data: 6 KI  1 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 7 hits for monomerid = 50064340   
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


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (Matrix metalloproteinase-9)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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0.870n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (Matrix metalloproteinase-1)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


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


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


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))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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1.90n/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))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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1.93n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (Matrix metalloproteinase-3)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of LPS-stimulated TNF-alpha release in human whole blood


J Med Chem 44: 2636-60 (2001)


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