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BDBM50057090 (R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pentan-2-ylamino)-1-oxo-4-(4-propylphenyl)butan-2-ylamino)propanoic acid::(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-(4-propyl-phenyl)-propylamino]-propionic acid::(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-(4-propyl-phenyl)-propylamino]-propionic acid::CHEMBL8474

SMILES: CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1

InChI Key: InChIKey=DFHTYEKEXQDADI-YNJKOYDBSA-N

Data: 8 KI

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 = 50057090   
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))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human gelatinase-A (MMP-2)


Bioorg Med Chem Lett 5: 2441-2446 (1995)


Article DOI: 10.1016/0960-894X(95)00425-S
BindingDB Entry DOI: 10.7270/Q2D21XK6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-2(MMP-2)


Bioorg Med Chem Lett 6: 803-806 (1996)


Article DOI: 10.1016/0960-894X(96)00109-6
BindingDB Entry DOI: 10.7270/Q2HM58FH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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18n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP3


Bioorg Med Chem 15: 2223-68 (2007)


Article DOI: 10.1016/j.bmc.2007.01.011
BindingDB Entry DOI: 10.7270/Q2571DBD
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-3(MMP-3).


Bioorg Med Chem Lett 6: 803-806 (1996)


Article DOI: 10.1016/0960-894X(96)00109-6
BindingDB Entry DOI: 10.7270/Q2HM58FH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 5: 2441-2446 (1995)


Article DOI: 10.1016/0960-894X(95)00425-S
BindingDB Entry DOI: 10.7270/Q2D21XK6
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human stromelysin-1 (Matrix metalloproteinase-3)


J Med Chem 40: 1026-40 (1997)


Article DOI: 10.1021/jm960465t
BindingDB Entry DOI: 10.7270/Q2H70DXR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human collagenase (MMP-1)


Bioorg Med Chem Lett 5: 2441-2446 (1995)


Article DOI: 10.1016/0960-894X(95)00425-S
BindingDB Entry DOI: 10.7270/Q2D21XK6
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50057090
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CCCc1ccc(CC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C28H39N3O4/c1-5-9-21-12-14-22(15-13-21)16-17-24(29-20(4)28(34)35)26(32)31-25(18-19(2)3)27(33)30-23-10-7-6-8-11-23/h6-8,10-15,19-20,24-25,29H,5,9,16-18H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,25+/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


Bioorg Med Chem Lett 6: 803-806 (1996)


Article DOI: 10.1016/0960-894X(96)00109-6
BindingDB Entry DOI: 10.7270/Q2HM58FH
More data for this
Ligand-Target Pair