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BDBM50101523 (R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-ethylcarbamoyl}-6-p-tolyl-hexanoic acid::3-{2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-ethylcarbamoyl}-6-p-tolyl-hexanoic acid::CHEMBL78335

SMILES: Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1

InChI Key: InChIKey=OUOSIGGTYBFYMF-IAPPQJPRSA-N

Data: 7 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 7 hits for monomerid = 50101523   
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
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory constant against matrix metalloproteinase-2

J Med Chem 44: 2333-43 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KFR
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.

Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 384n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Stromelysin enzyme was determined from purified NSO cells.

Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 384n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory constant against matrix metalloproteinase-3

J Med Chem 44: 2333-43 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KFR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 4.78E+4n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory constant against matrix metalloproteinase-1

J Med Chem 44: 2333-43 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KFR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 4.78E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Collagenase enzyme was determined from purified NSO cells.

Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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 4.79E+4n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP1

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