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Articleid 50029653

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50286567
PNG
((R)-2-[(S)-10-Amino-1-((S)-4-guanidino-1-phenylcar...)
Show SMILES C[C@@H](N[C@@H](CCCCCCCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H45N7O4/c1-19(25(36)37)31-21(15-10-5-3-2-4-6-11-17-27)24(35)33-22(16-12-18-30-26(28)29)23(34)32-20-13-8-7-9-14-20/h7-9,13-14,19,21-22,31H,2-6,10-12,15-18,27H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t19-,21+,22+/m1/s1
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Article
110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50286566
PNG
((R)-2-[(S)-1-((S)-4-Guanidino-1-phenylcarbamoyl-bu...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H42N6O4/c1-3-4-5-6-7-11-15-20(29-18(2)24(34)35)23(33)31-21(16-12-17-28-25(26)27)22(32)30-19-13-9-8-10-14-19/h8-10,13-14,18,20-21,29H,3-7,11-12,15-17H2,1-2H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t18-,20+,21+/m1/s1
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Article
120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50057083
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50286565
PNG
((R)-2-[(S)-10-Amino-1-((S)-3-methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H44N4O4/c1-19(2)18-23(25(32)29-21-14-10-9-11-15-21)30-24(31)22(28-20(3)26(33)34)16-12-7-5-4-6-8-13-17-27/h9-11,14-15,19-20,22-23,28H,4-8,12-13,16-18,27H2,1-3H3,(H,29,32)(H,30,31)(H,33,34)/t20-,22+,23+/m1/s1
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Article
240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50286568
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H41N3O4/c1-5-6-7-8-9-13-16-21(26-19(4)25(31)32)23(29)28-22(17-18(2)3)24(30)27-20-14-11-10-12-15-20/h10-12,14-15,18-19,21-22,26H,5-9,13,16-17H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t19-,21+,22+/m1/s1
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Article
340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50286567
PNG
((R)-2-[(S)-10-Amino-1-((S)-4-guanidino-1-phenylcar...)
Show SMILES C[C@@H](N[C@@H](CCCCCCCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H45N7O4/c1-19(25(36)37)31-21(15-10-5-3-2-4-6-11-17-27)24(35)33-22(16-12-18-30-26(28)29)23(34)32-20-13-8-7-9-14-20/h7-9,13-14,19,21-22,31H,2-6,10-12,15-18,27H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t19-,21+,22+/m1/s1
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Article
370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50057083
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
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470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50286565
PNG
((R)-2-[(S)-10-Amino-1-((S)-3-methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H44N4O4/c1-19(2)18-23(25(32)29-21-14-10-9-11-15-21)30-24(31)22(28-20(3)26(33)34)16-12-7-5-4-6-8-13-17-27/h9-11,14-15,19-20,22-23,28H,4-8,12-13,16-18,27H2,1-3H3,(H,29,32)(H,30,31)(H,33,34)/t20-,22+,23+/m1/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50286569
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1
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Article
560n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human gelatinase A (MMP-2)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50286568
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H41N3O4/c1-5-6-7-8-9-13-16-21(26-19(4)25(31)32)23(29)28-22(17-18(2)3)24(30)27-20-14-11-10-12-15-20/h10-12,14-15,18-19,21-22,26H,5-9,13,16-17H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t19-,21+,22+/m1/s1
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570n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50057083
PNG
((R)-2-((S)-1-((S)-4-methyl-1-oxo-1-(phenylamino)pe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
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760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50286569
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1
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850n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50286566
PNG
((R)-2-[(S)-1-((S)-4-Guanidino-1-phenylcarbamoyl-bu...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H42N6O4/c1-3-4-5-6-7-11-15-20(29-18(2)24(34)35)23(33)31-21(16-12-17-28-25(26)27)22(32)30-19-13-9-8-10-14-19/h8-10,13-14,18,20-21,29H,3-7,11-12,15-17H2,1-2H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t18-,20+,21+/m1/s1
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Article
1.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast stromelysin (MMP-3)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50286567
PNG
((R)-2-[(S)-10-Amino-1-((S)-4-guanidino-1-phenylcar...)
Show SMILES C[C@@H](N[C@@H](CCCCCCCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H45N7O4/c1-19(25(36)37)31-21(15-10-5-3-2-4-6-11-17-27)24(35)33-22(16-12-18-30-26(28)29)23(34)32-20-13-8-7-9-14-20/h7-9,13-14,19,21-22,31H,2-6,10-12,15-18,27H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H4,28,29,30)/t19-,21+,22+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50286568
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H41N3O4/c1-5-6-7-8-9-13-16-21(26-19(4)25(31)32)23(29)28-22(17-18(2)3)24(30)27-20-14-11-10-12-15-20/h10-12,14-15,18-19,21-22,26H,5-9,13,16-17H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t19-,21+,22+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50286565
PNG
((R)-2-[(S)-10-Amino-1-((S)-3-methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H44N4O4/c1-19(2)18-23(25(32)29-21-14-10-9-11-15-21)30-24(31)22(28-20(3)26(33)34)16-12-7-5-4-6-8-13-17-27/h9-11,14-15,19-20,22-23,28H,4-8,12-13,16-18,27H2,1-3H3,(H,29,32)(H,30,31)(H,33,34)/t20-,22+,23+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50286566
PNG
((R)-2-[(S)-1-((S)-4-Guanidino-1-phenylcarbamoyl-bu...)
Show SMILES CCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H42N6O4/c1-3-4-5-6-7-11-15-20(29-18(2)24(34)35)23(33)31-21(16-12-17-28-25(26)27)22(32)30-19-13-9-8-10-14-19/h8-10,13-14,18,20-21,29H,3-7,11-12,15-17H2,1-2H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t18-,20+,21+/m1/s1
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Article
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50286569
PNG
((R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butyl...)
Show SMILES CCCCCCCCCC[C@H](N[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1
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Article
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase (MMP-1)


Bioorg Med Chem Lett 5: 539-542 (1995)


Article DOI: 10.1016/0960-894X(95)00079-9
BindingDB Entry DOI: 10.7270/Q2VT1S2F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%