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BDBM50101506 (R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-ethylcarbamoyl}-6-phenyl-hexanoic acid::3-{2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-ethylcarbamoyl}-6-phenyl-hexanoic acid::CHEMBL432346

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1

InChI Key: InChIKey=CXBAZJDTLXTASG-VPUSJEBWSA-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 = 50101506   
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))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 6.40n/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))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 6.40n/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))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 952n/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
Stromelysin-1


(Homo sapiens (Human))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 952n/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
Interstitial collagenase


(Homo sapiens (Human))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 3.98E+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
Interstitial collagenase


(Homo sapiens (Human))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 4.02E+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))		BDBM50101506
PNG
((R)-3-{(S)-2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H41N3O6S/c31-40(38,39)26-16-14-23(15-17-26)18-19-32-30(37)27(20-24-10-5-2-6-11-24)33-29(36)25(21-28(34)35)13-7-12-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)(H2,31,38,39)/t25-,27+/m1/s1
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 4.02E+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