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BDBM50040594 (R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid::CHEMBL295798

SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O

InChI Key: InChIKey=OAXIYDWDKICQCU-PVHODMMVSA-N

Data: 3 KI  5 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 8 hits for monomerid = 50040594   
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-1 (MMP1)


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase -1


Bioorg Med Chem Lett 6: 329-332 (1996)


Article DOI: 10.1016/0960-894X(96)00024-8
BindingDB Entry DOI: 10.7270/Q2S75GBB
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase -3


Bioorg Med Chem Lett 6: 329-332 (1996)


Article DOI: 10.1016/0960-894X(96)00024-8
BindingDB Entry DOI: 10.7270/Q2S75GBB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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91n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-2


Bioorg Med Chem Lett 6: 329-332 (1996)


Article DOI: 10.1016/0960-894X(96)00024-8
BindingDB Entry DOI: 10.7270/Q2S75GBB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1725-1730 (1996)


Article DOI: 10.1016/0960-894X(96)00304-6
BindingDB Entry DOI: 10.7270/Q2057FW1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Glaxo Incorporated Research Institute

Curated by ChEMBL


Assay Description
Activity against human stromelysin (MMP-3).


J Med Chem 37: 674-88 (1994)


BindingDB Entry DOI: 10.7270/Q2RV0MRC
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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Glaxo Incorporated Research Institute

Curated by ChEMBL


Assay Description
Activity against human gelatinase (MMP-9).


J Med Chem 37: 674-88 (1994)


BindingDB Entry DOI: 10.7270/Q2RV0MRC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloproteinase-3


Bioorg Med Chem Lett 6: 379-384 (1996)


Article DOI: 10.1016/0960-894X(96)00028-5
BindingDB Entry DOI: 10.7270/Q2CZ374H
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50040594
PNG
((R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(O)=O
Show InChI InChI=1S/C32H36N4O6/c1-19(2)15-26(29(38)35-27(28(37)33-3)16-20-9-5-4-6-10-20)34-25(32(41)42)13-14-36-30(39)23-17-21-11-7-8-12-22(21)18-24(23)31(36)40/h4-12,17-19,25-27,34H,13-16H2,1-3H3,(H,33,37)(H,35,38)(H,41,42)/t25-,26+,27+/m1/s1
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Glaxo Incorporated Research Institute

Curated by ChEMBL


Assay Description
Activity against human collagenase (MMP-1).


J Med Chem 37: 674-88 (1994)


BindingDB Entry DOI: 10.7270/Q2RV0MRC
More data for this
Ligand-Target Pair