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BDBM50285573 (R)-2-[(S)-3-(4-ethoxy-phenyl)-1-((S)-4-guanidino-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid::CHEMBL400163

SMILES: [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6]-[#6@H](-[#7]-[#6@H](-[#6])-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c2ccccc2)cc1

InChI Key: InChIKey=IROSASOHPXXTQE-LEOXJPRUSA-N

Data: 4 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 4 hits for monomerid = 50285573   
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))
BDBM50285573
PNG
((R)-2-[(S)-3-(4-ethoxy-phenyl)-1-((S)-4-guanidino-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6]-[#6@H](-[#7]-[#6@H](-[#6])-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c2ccccc2)cc1
Show InChI InChI=1S/C27H38N6O5/c1-3-38-21-14-11-19(12-15-21)13-16-23(31-18(2)26(36)37)25(35)33-22(10-7-17-30-27(28)29)24(34)32-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22-23,31H,3,7,10,13,16-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t18-,22+,23+/m1/s1
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6.10n/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
Stromelysin-1


(Homo sapiens (Human))
BDBM50285573
PNG
((R)-2-[(S)-3-(4-ethoxy-phenyl)-1-((S)-4-guanidino-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6]-[#6@H](-[#7]-[#6@H](-[#6])-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c2ccccc2)cc1
Show InChI InChI=1S/C27H38N6O5/c1-3-38-21-14-11-19(12-15-21)13-16-23(31-18(2)26(36)37)25(35)33-22(10-7-17-30-27(28)29)24(34)32-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22-23,31H,3,7,10,13,16-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t18-,22+,23+/m1/s1
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219n/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))
BDBM50285573
PNG
((R)-2-[(S)-3-(4-ethoxy-phenyl)-1-((S)-4-guanidino-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6]-[#6@H](-[#7]-[#6@H](-[#6])-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c2ccccc2)cc1
Show InChI InChI=1S/C27H38N6O5/c1-3-38-21-14-11-19(12-15-21)13-16-23(31-18(2)26(36)37)25(35)33-22(10-7-17-30-27(28)29)24(34)32-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22-23,31H,3,7,10,13,16-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t18-,22+,23+/m1/s1
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220n/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
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50285573
PNG
((R)-2-[(S)-3-(4-ethoxy-phenyl)-1-((S)-4-guanidino-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6]-[#6@H](-[#7]-[#6@H](-[#6])-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c2ccccc2)cc1
Show InChI InChI=1S/C27H38N6O5/c1-3-38-21-14-11-19(12-15-21)13-16-23(31-18(2)26(36)37)25(35)33-22(10-7-17-30-27(28)29)24(34)32-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22-23,31H,3,7,10,13,16-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t18-,22+,23+/m1/s1
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2.30E+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