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PubMed code 9083493

Compile data set for download or QSAR
Found 95 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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057050
PNG
((2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-y...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H42FN3O4/c1-5-6-7-27(33(41)42)22-26(13-10-23-8-11-24(12-9-23)25-14-16-28(35)17-15-25)31(39)38-30(34(2,3)4)32(40)37-29-18-20-36-21-19-29/h8-9,11-12,14-21,26-27,30H,5-7,10,13,22H2,1-4H3,(H,38,39)(H,41,42)(H,36,37,40)/t26-,27+,30-/m1/s1
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2n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057073
PNG
((2S,4R)-6-(4'-Fluoro-biphenyl-4-yl)-4-((S)-3-methy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)-c1ccc(F)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C43H48FN3O5/c1-29(2)26-39(41(49)45-37-12-4-3-5-13-37)46-40(48)33(20-17-30-15-18-31(19-16-30)32-21-23-36(44)24-22-32)27-34(43(51)52)10-8-9-25-47-28-35-11-6-7-14-38(35)42(47)50/h3-7,11-16,18-19,21-24,29,33-34,39H,8-10,17,20,25-28H2,1-2H3,(H,45,49)(H,46,48)(H,51,52)/t33-,34+,39+/m1/s1
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2n/an/an/an/an/an/an/an/a



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
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50057063
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-phenylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C35H43FN2O4/c1-5-6-10-28(34(41)42)23-27(18-15-24-13-16-25(17-14-24)26-19-21-29(36)22-20-26)32(39)38-31(35(2,3)4)33(40)37-30-11-8-7-9-12-30/h7-9,11-14,16-17,19-22,27-28,31H,5-6,10,15,18,23H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28+,31-/m1/s1
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4n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057041
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(SC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O4S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(38-6)19-17-23/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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5n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057061
PNG
((2S,4R)-2-Butyl-6-(4'-cyano-biphenyl-4-yl)-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C#N)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41N3O4/c1-6-7-8-26(30(37)38)19-25(28(35)34-27(29(36)33-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-32)13-17-24/h9-10,12-17,25-27H,6-8,11,18-19H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
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9n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057074
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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10n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057046
PNG
((2S,4R)-2-Butyl-6-(2'-tert-butylsulfamoyl-biphenyl...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(C)(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H51N3O6S/c1-9-10-13-26(32(40)41)22-25(30(38)36-29(31(39)35-8)33(2,3)4)21-18-23-16-19-24(20-17-23)27-14-11-12-15-28(27)44(42,43)37-34(5,6)7/h11-12,14-17,19-20,25-26,29,37H,9-10,13,18,21-22H2,1-8H3,(H,35,39)(H,36,38)(H,40,41)/t25-,26+,29-/m1/s1
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10n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057039
PNG
((2S,4R)-6-(4'-Bromo-biphenyl-4-yl)-2-butyl-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Br)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41BrN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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11n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057088
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-10-23(29(36)37)19-22(27(34)33-26(28(35)32-5)30(2,3)4)18-15-20-13-16-21(17-14-20)24-11-8-9-12-25(24)31/h8-9,11-14,16-17,22-23,26H,6-7,10,15,18-19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t22-,23+,26-/m1/s1
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11n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057062
PNG
((2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-y...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H45N3O4/c1-6-8-10-25(30(37)38)21-24(16-15-23-13-11-22(9-7-2)12-14-23)28(35)34-27(31(3,4)5)29(36)33-26-17-19-32-20-18-26/h11-14,17-20,24-25,27H,6-10,15-16,21H2,1-5H3,(H,34,35)(H,37,38)(H,32,33,36)/t24-,25+,27-/m1/s1
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11n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057076
PNG
((2S,4R)-2-Butyl-6-(2',4'-dichloro-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)17-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)24-16-15-23(31)18-25(24)32/h9-10,12-13,15-16,18,21-22,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22+,26-/m1/s1
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12n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057054
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cc2ccccc2[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H43N3O4/c1-6-7-10-25(31(38)39)19-24(29(36)35-28(30(37)33-5)32(2,3)4)18-15-21-13-16-22(17-14-21)27-20-23-11-8-9-12-26(23)34-27/h8-9,11-14,16-17,20,24-25,28,34H,6-7,10,15,18-19H2,1-5H3,(H,33,37)(H,35,36)(H,38,39)/t24-,25+,28-/m1/s1
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12n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057075
PNG
((2S,4R)-2-Butyl-6-(4'-chloro-biphenyl-4-yl)-4-((S)...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41ClN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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13n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057041
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(SC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O4S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(38-6)19-17-23/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057079
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(38-6)19-17-23/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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13n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057061
PNG
((2S,4R)-2-Butyl-6-(4'-cyano-biphenyl-4-yl)-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C#N)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41N3O4/c1-6-7-8-26(30(37)38)19-25(28(35)34-27(29(36)33-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-32)13-17-24/h9-10,12-17,25-27H,6-8,11,18-19H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057067
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(C=O)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N2O5/c1-6-7-8-26(30(37)38)19-25(28(35)33-27(29(36)32-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-34)13-17-24/h9-10,12-17,20,25-27H,6-8,11,18-19H2,1-5H3,(H,32,36)(H,33,35)(H,37,38)/t25-,26+,27-/m1/s1
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15n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057081
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1cccc(c1)-c1ccsc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C28H40N2O4S/c1-6-7-10-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)13-12-19-9-8-11-20(16-19)23-14-15-35-18-23/h8-9,11,14-16,18,21-22,24H,6-7,10,12-13,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1
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15n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057067
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(C=O)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N2O5/c1-6-7-8-26(30(37)38)19-25(28(35)33-27(29(36)32-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-34)13-17-24/h9-10,12-17,20,25-27H,6-8,11,18-19H2,1-5H3,(H,32,36)(H,33,35)(H,37,38)/t25-,26+,27-/m1/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057052
PNG
((2S,4R)-6-(4-Benzyl-phenyl)-2-butyl-4-((S)-2,2-dim...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C36H46N2O4/c1-5-6-15-30(35(41)42)25-29(23-22-26-18-20-28(21-19-26)24-27-13-9-7-10-14-27)33(39)38-32(36(2,3)4)34(40)37-31-16-11-8-12-17-31/h7-14,16-21,29-30,32H,5-6,15,22-25H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t29-,30+,32-/m1/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057039
PNG
((2S,4R)-6-(4'-Bromo-biphenyl-4-yl)-2-butyl-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Br)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41BrN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057074
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
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



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
Collagenase


(Homo sapiens (Human))
BDBM50057065
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O6S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(19-17-23)40(6,38)39/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057072
PNG
((2S,4R)-2-Butyl-6-(3'-chloro-4'-fluoro-biphenyl-4-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)c(Cl)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40ClFN2O4/c1-6-7-8-23(29(37)38)17-22(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)21-15-16-25(32)24(31)18-21/h9-10,12-13,15-16,18,22-23,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t22-,23+,26-/m1/s1
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19n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057065
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O6S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(19-17-23)40(6,38)39/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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21n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057081
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1cccc(c1)-c1ccsc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C28H40N2O4S/c1-6-7-10-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)13-12-19-9-8-11-20(16-19)23-14-15-35-18-23/h8-9,11,14-16,18,21-22,24H,6-7,10,12-13,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057043
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-9-24(29(36)37)18-23(27(34)33-26(28(35)32-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(31)19-22/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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21n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057079
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(38-6)19-17-23/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057062
PNG
((2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-y...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H45N3O4/c1-6-8-10-25(30(37)38)21-24(16-15-23-13-11-22(9-7-2)12-14-23)28(35)34-27(31(3,4)5)29(36)33-26-17-19-32-20-18-26/h11-14,17-20,24-25,27H,6-10,15-16,21H2,1-5H3,(H,34,35)(H,37,38)(H,32,33,36)/t24-,25+,27-/m1/s1
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057077
PNG
((2S,4R)-2-Butyl-6-(4'-carbamoyl-biphenyl-4-yl)-4-(...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(N)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H43N3O5/c1-6-7-8-25(30(38)39)19-24(28(36)34-26(29(37)33-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27(32)35/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H2,32,35)(H,33,37)(H,34,36)(H,38,39)/t24-,25+,26-/m1/s1
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24n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057053
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1ncc[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C33H44N4O4/c1-6-7-8-27(32(40)41)21-26(30(38)37-28(31(39)34-5)33(2,3)4)14-11-22-9-12-23(13-10-22)24-15-17-25(18-16-24)29-35-19-20-36-29/h9-10,12-13,15-20,26-28H,6-8,11,14,21H2,1-5H3,(H,34,39)(H,35,36)(H,37,38)(H,40,41)/t26-,27+,28-/m1/s1
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25n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057075
PNG
((2S,4R)-2-Butyl-6-(4'-chloro-biphenyl-4-yl)-4-((S)...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41ClN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057050
PNG
((2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-y...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H42FN3O4/c1-5-6-7-27(33(41)42)22-26(13-10-23-8-11-24(12-9-23)25-14-16-28(35)17-15-25)31(39)38-30(34(2,3)4)32(40)37-29-18-20-36-21-19-29/h8-9,11-12,14-21,26-27,30H,5-7,10,13,22H2,1-4H3,(H,38,39)(H,41,42)(H,36,37,40)/t26-,27+,30-/m1/s1
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057070
PNG
((2S,4R)-6-(3'-Amino-biphenyl-4-yl)-2-butyl-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(N)c1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C35H45N3O4/c1-5-6-11-28(34(41)42)22-27(21-18-24-16-19-25(20-17-24)26-12-10-13-29(36)23-26)32(39)38-31(35(2,3)4)33(40)37-30-14-8-7-9-15-30/h7-10,12-17,19-20,23,27-28,31H,5-6,11,18,21-22,36H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28+,31-/m1/s1
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27n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057071
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)S(C)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(19-17-23)39(6)38/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-,39?/m1/s1
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057084
PNG
(4'-[(3R,5S)-5-Carboxy-3-((S)-2,2-dimethyl-1-methyl...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)OC)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H44N2O6/c1-7-8-9-26(30(37)38)20-25(28(35)34-27(29(36)33-5)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)31(39)40-6/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
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31n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057084
PNG
(4'-[(3R,5S)-5-Carboxy-3-((S)-2,2-dimethyl-1-methyl...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)OC)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H44N2O6/c1-7-8-9-26(30(37)38)20-25(28(35)34-27(29(36)33-5)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)31(39)40-6/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
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32n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057044
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)NC)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H45N3O5/c1-7-8-9-26(31(39)40)20-25(29(37)35-27(30(38)34-6)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)28(36)33-5/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t25-,26+,27-/m1/s1
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34n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057080
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41F3N2O4/c1-6-7-8-24(29(39)40)19-23(27(37)36-26(28(38)35-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(18-16-22)31(32,33)34/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23-,24+,26-/m1/s1
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37n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057089
PNG
((2S,4R)-6-(4'-Fluoro-biphenyl-4-yl)-2-methyl-4-((S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)-c1ccc(F)cc1)C[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C32H37FN2O4/c1-21(2)19-29(31(37)34-28-7-5-4-6-8-28)35-30(36)26(20-22(3)32(38)39)14-11-23-9-12-24(13-10-23)25-15-17-27(33)18-16-25/h4-10,12-13,15-18,21-22,26,29H,11,14,19-20H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t22-,26+,29-/m0/s1
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38n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057077
PNG
((2S,4R)-2-Butyl-6-(4'-carbamoyl-biphenyl-4-yl)-4-(...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(N)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H43N3O5/c1-6-7-8-25(30(38)39)19-24(28(36)34-26(29(37)33-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27(32)35/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H2,32,35)(H,33,37)(H,34,36)(H,38,39)/t24-,25+,26-/m1/s1
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38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057085
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C36H46N2O4/c1-6-7-11-31(35(41)42)24-30(33(39)38-32(34(40)37-5)36(2,3)4)19-16-25-14-17-27(18-15-25)29-22-20-28(21-23-29)26-12-9-8-10-13-26/h8-10,12-15,17-18,20-23,30-32H,6-7,11,16,19,24H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t30-,31+,32-/m1/s1
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39n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057080
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41F3N2O4/c1-6-7-8-24(29(39)40)19-23(27(37)36-26(28(38)35-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(18-16-22)31(32,33)34/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23-,24+,26-/m1/s1
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39n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057064
PNG
((2S,4R)-2-Butyl-6-(4'-dimethylcarbamoyl-biphenyl-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C33H47N3O5/c1-8-9-10-27(32(40)41)21-26(29(37)35-28(30(38)34-5)33(2,3)4)16-13-22-11-14-23(15-12-22)24-17-19-25(20-18-24)31(39)36(6)7/h11-12,14-15,17-20,26-28H,8-10,13,16,21H2,1-7H3,(H,34,38)(H,35,37)(H,40,41)/t26-,27+,28-/m1/s1
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40n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057078
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C27H44N2O4/c1-7-9-11-22(26(32)33)18-21(17-16-20-14-12-19(10-8-2)13-15-20)24(30)29-23(25(31)28-6)27(3,4)5/h12-15,21-23H,7-11,16-18H2,1-6H3,(H,28,31)(H,29,30)(H,32,33)/t21-,22+,23-/m1/s1
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47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057043
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-9-24(29(36)37)18-23(27(34)33-26(28(35)32-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(31)19-22/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
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48n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057086
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H46N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,16-19,26-28H,6-7,13-15,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t26-,27+,28-/m1/s1
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49n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057044
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)NC)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H45N3O5/c1-7-8-9-26(31(39)40)20-25(29(37)35-27(30(38)34-6)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)28(36)33-5/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t25-,26+,27-/m1/s1
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49n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057054
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cc2ccccc2[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H43N3O4/c1-6-7-10-25(31(38)39)19-24(29(36)35-28(30(37)33-5)32(2,3)4)18-15-21-13-16-22(17-14-21)27-20-23-11-8-9-12-26(23)34-27/h8-9,11-14,16-17,20,24-25,28,34H,6-7,10,15,18-19H2,1-5H3,(H,33,37)(H,35,36)(H,38,39)/t24-,25+,28-/m1/s1
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49n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057064
PNG
((2S,4R)-2-Butyl-6-(4'-dimethylcarbamoyl-biphenyl-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C33H47N3O5/c1-8-9-10-27(32(40)41)21-26(29(37)35-28(30(38)34-5)33(2,3)4)16-13-22-11-14-23(15-12-22)24-17-19-25(20-18-24)31(39)36(6)7/h11-12,14-15,17-20,26-28H,8-10,13,16,21H2,1-7H3,(H,34,38)(H,35,37)(H,40,41)/t26-,27+,28-/m1/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057071
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)S(C)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5S/c1-7-8-9-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-26(19-17-23)39(6)38/h10-11,13-14,16-19,24-25,27H,7-9,12,15,20H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-,39?/m1/s1
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52n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057088
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H41FN2O4/c1-6-7-10-23(29(36)37)19-22(27(34)33-26(28(35)32-5)30(2,3)4)18-15-20-13-16-21(17-14-20)24-11-8-9-12-25(24)31/h8-9,11-14,16-17,22-23,26H,6-7,10,15,18-19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t22-,23+,26-/m1/s1
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61n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057082
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(\C=C\c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H44N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,14-19,26-28H,6-7,13,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/b15-14+/t26-,27+,28-/m1/s1
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65n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057055
PNG
((2S,4R)-2-Methyl-4-((S)-3-methyl-1-phenylcarbamoyl...)
Show SMILES CCCc1ccc(CC[C@H](C[C@H](C)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C29H40N2O4/c1-5-9-22-12-14-23(15-13-22)16-17-24(19-21(4)29(34)35)27(32)31-26(18-20(2)3)28(33)30-25-10-7-6-8-11-25/h6-8,10-15,20-21,24,26H,5,9,16-19H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/t21-,24+,26-/m0/s1
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68n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057049
PNG
((2S,4R)-6-(4-Benzyloxy-phenyl)-2-butyl-4-((S)-2,2-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5/c1-6-7-13-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)17-14-22-15-18-26(19-16-22)38-21-23-11-9-8-10-12-23/h8-12,15-16,18-19,24-25,27H,6-7,13-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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74n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057072
PNG
((2S,4R)-2-Butyl-6-(3'-chloro-4'-fluoro-biphenyl-4-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)c(Cl)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40ClFN2O4/c1-6-7-8-23(29(37)38)17-22(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)21-15-16-25(32)24(31)18-21/h9-10,12-13,15-16,18,22-23,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t22-,23+,26-/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057051
PNG
((2S,4R)-6-Biphenyl-4-yl-2-methyl-4-((S)-3-methyl-1...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)-c1ccccc1)C[C@H](C)C(O)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C32H38N2O4/c1-22(2)20-29(31(36)33-28-12-8-5-9-13-28)34-30(35)27(21-23(3)32(37)38)19-16-24-14-17-26(18-15-24)25-10-6-4-7-11-25/h4-15,17-18,22-23,27,29H,16,19-21H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t23-,27+,29-/m0/s1
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82n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057085
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C36H46N2O4/c1-6-7-11-31(35(41)42)24-30(33(39)38-32(34(40)37-5)36(2,3)4)19-16-25-14-17-27(18-15-25)29-22-20-28(21-23-29)26-12-9-8-10-13-26/h8-10,12-15,17-18,20-23,30-32H,6-7,11,16,19,24H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t30-,31+,32-/m1/s1
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84n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057053
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1ncc[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C33H44N4O4/c1-6-7-8-27(32(40)41)21-26(30(38)37-28(31(39)34-5)33(2,3)4)14-11-22-9-12-23(13-10-22)24-15-17-25(18-16-24)29-35-19-20-36-29/h9-10,12-13,15-20,26-28H,6-8,11,14,21H2,1-5H3,(H,34,39)(H,35,36)(H,37,38)(H,40,41)/t26-,27+,28-/m1/s1
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94n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057060
PNG
((2S,4R)-2-Butyl-6-(4-cycloheptyl-phenyl)-4-((S)-2,...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)C1CCCCCC1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H50N2O4/c1-6-7-12-26(30(36)37)21-25(28(34)33-27(29(35)32-5)31(2,3)4)20-17-22-15-18-24(19-16-22)23-13-10-8-9-11-14-23/h15-16,18-19,23,25-27H,6-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25-,26+,27-/m1/s1
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95n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057076
PNG
((2S,4R)-2-Butyl-6-(2',4'-dichloro-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)17-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)24-16-15-23(31)18-25(24)32/h9-10,12-13,15-16,18,21-22,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22+,26-/m1/s1
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057066
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H44N2O4/c1-6-7-10-29(33(39)40)22-28(31(37)36-30(32(38)35-5)34(2,3)4)18-15-23-13-16-25(17-14-23)27-20-19-24-11-8-9-12-26(24)21-27/h8-9,11-14,16-17,19-21,28-30H,6-7,10,15,18,22H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t28-,29+,30-/m1/s1
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120n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057078
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C27H44N2O4/c1-7-9-11-22(26(32)33)18-21(17-16-20-14-12-19(10-8-2)13-15-20)24(30)29-23(25(31)28-6)27(3,4)5/h12-15,21-23H,7-11,16-18H2,1-6H3,(H,28,31)(H,29,30)(H,32,33)/t21-,22+,23-/m1/s1
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140n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057063
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-phenylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C35H43FN2O4/c1-5-6-10-28(34(41)42)23-27(18-15-24-13-16-25(17-14-24)26-19-21-29(36)22-20-26)32(39)38-31(35(2,3)4)33(40)37-30-11-8-7-9-12-30/h7-9,11-14,16-17,19-22,27-28,31H,5-6,10,15,18,23H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28+,31-/m1/s1
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057059
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H42N2O5/c1-6-7-11-23(29(35)36)20-22(27(33)32-26(28(34)31-5)30(2,3)4)17-14-21-15-18-25(19-16-21)37-24-12-9-8-10-13-24/h8-10,12-13,15-16,18-19,22-23,26H,6-7,11,14,17,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t22-,23+,26-/m1/s1
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200n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057049
PNG
((2S,4R)-6-(4-Benzyloxy-phenyl)-2-butyl-4-((S)-2,2-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H44N2O5/c1-6-7-13-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)17-14-22-15-18-26(19-16-22)38-21-23-11-9-8-10-12-23/h8-12,15-16,18-19,24-25,27H,6-7,13-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25+,27-/m1/s1
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210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50241370
PNG
((R)-2-[(S)-1-((S)-4-guanidino-1-phenylcarbamoyl-bu...)
Show SMILES C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t17-,20+,21+/m1/s1
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230n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057070
PNG
((2S,4R)-6-(3'-Amino-biphenyl-4-yl)-2-butyl-4-((S)-...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(N)c1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C35H45N3O4/c1-5-6-11-28(34(41)42)22-27(21-18-24-16-19-25(20-17-24)26-12-10-13-29(36)23-26)32(39)38-31(35(2,3)4)33(40)37-30-14-8-7-9-15-30/h7-10,12-17,19-20,23,27-28,31H,5-6,11,18,21-22,36H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28+,31-/m1/s1
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280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
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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310n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057087
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1nnn[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N6O4/c1-6-7-8-25(30(40)41)19-24(28(38)33-26(29(39)32-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27-34-36-37-35-27/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H,32,39)(H,33,38)(H,40,41)(H,34,35,36,37)/t24-,25+,26-/m1/s1
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350n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057086
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H46N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,16-19,26-28H,6-7,13-15,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t26-,27+,28-/m1/s1
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380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057057
PNG
(4'-[(3R,5S)-5-Carboxy-3-((S)-2,2-dimethyl-1-methyl...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N2O6/c1-6-7-8-25(30(38)39)19-24(27(34)33-26(28(35)32-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)29(36)37/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39)/t24-,25+,26-/m1/s1
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580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057057
PNG
(4'-[(3R,5S)-5-Carboxy-3-((S)-2,2-dimethyl-1-methyl...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)C(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N2O6/c1-6-7-8-25(30(38)39)19-24(27(34)33-26(28(35)32-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)29(36)37/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39)/t24-,25+,26-/m1/s1
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690n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057082
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(\C=C\c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H44N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,14-19,26-28H,6-7,13,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/b15-14+/t26-,27+,28-/m1/s1
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760n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057066
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H44N2O4/c1-6-7-10-29(33(39)40)22-28(31(37)36-30(32(38)35-5)34(2,3)4)18-15-23-13-16-25(17-14-23)27-20-19-24-11-8-9-12-26(24)21-27/h8-9,11-14,16-17,19-21,28-30H,6-7,10,15,18,22H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t28-,29+,30-/m1/s1
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800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057068
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)C1CCCO1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C28H44N2O5/c1-6-7-9-22(27(33)34)18-21(25(31)30-24(26(32)29-5)28(2,3)4)16-13-19-11-14-20(15-12-19)23-10-8-17-35-23/h11-12,14-15,21-24H,6-10,13,16-18H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,23?,24-/m1/s1
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810n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057040
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41F3N2O4/c1-6-7-9-24(29(39)40)18-23(27(37)36-26(28(38)35-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(19-22)31(32,33)34/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23-,24+,26-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057045
PNG
((2S,4R)-2-Butyl-6-(2',6'-dimethyl-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1c(C)cccc1C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H46N2O4/c1-8-9-13-26(31(37)38)20-25(29(35)34-28(30(36)33-7)32(4,5)6)19-16-23-14-17-24(18-15-23)27-21(2)11-10-12-22(27)3/h10-12,14-15,17-18,25-26,28H,8-9,13,16,19-20H2,1-7H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,28-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057045
PNG
((2S,4R)-2-Butyl-6-(2',6'-dimethyl-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1c(C)cccc1C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C32H46N2O4/c1-8-9-13-26(31(37)38)20-25(29(35)34-28(30(36)33-7)32(4,5)6)19-16-23-14-17-24(18-15-23)27-21(2)11-10-12-22(27)3/h10-12,14-15,17-18,25-26,28H,8-9,13,16,19-20H2,1-7H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,28-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057052
PNG
((2S,4R)-6-(4-Benzyl-phenyl)-2-butyl-4-((S)-2,2-dim...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C36H46N2O4/c1-5-6-15-30(35(41)42)25-29(23-22-26-18-20-28(21-19-26)24-27-13-9-7-10-14-27)33(39)38-32(36(2,3)4)34(40)37-31-16-11-8-12-17-31/h7-14,16-21,29-30,32H,5-6,15,22-25H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t29-,30+,32-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057068
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)C1CCCO1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C28H44N2O5/c1-6-7-9-22(27(33)34)18-21(25(31)30-24(26(32)29-5)28(2,3)4)16-13-19-11-14-20(15-12-19)23-10-8-17-35-23/h11-12,14-15,21-24H,6-10,13,16-18H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,23?,24-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057069
PNG
((2S,4R)-6-Biphenyl-3-yl-2-butyl-4-((S)-2,2-dimethy...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1cccc(c1)-c1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H42N2O4/c1-6-7-13-25(29(35)36)20-24(27(33)32-26(28(34)31-5)30(2,3)4)18-17-21-12-11-16-23(19-21)22-14-9-8-10-15-22/h8-12,14-16,19,24-26H,6-7,13,17-18,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t24-,25+,26-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057047
PNG
((2S,4R)-2-Butyl-6-(3',5'-dichloro-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cc(Cl)cc(Cl)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)15-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)23-16-24(31)18-25(32)17-23/h9-10,12-13,16-18,21-22,26H,6-8,11,14-15H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22+,26-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057048
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C24H38N2O4/c1-6-7-13-19(23(29)30)16-18(15-14-17-11-9-8-10-12-17)21(27)26-20(22(28)25-5)24(2,3)4/h8-12,18-20H,6-7,13-16H2,1-5H3,(H,25,28)(H,26,27)(H,29,30)/t18-,19+,20-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057047
PNG
((2S,4R)-2-Butyl-6-(3',5'-dichloro-biphenyl-4-yl)-4...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cc(Cl)cc(Cl)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)15-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)23-16-24(31)18-25(32)17-23/h9-10,12-13,16-18,21-22,26H,6-8,11,14-15H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22+,26-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057087
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(cc1)-c1nnn[nH]1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H42N6O4/c1-6-7-8-25(30(40)41)19-24(28(38)33-26(29(39)32-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27-34-36-37-35-27/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H,32,39)(H,33,38)(H,40,41)(H,34,35,36,37)/t24-,25+,26-/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057060
PNG
((2S,4R)-2-Butyl-6-(4-cycloheptyl-phenyl)-4-((S)-2,...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)C1CCCCCC1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H50N2O4/c1-6-7-12-26(30(36)37)21-25(28(34)33-27(29(35)32-5)31(2,3)4)20-17-22-15-18-24(19-16-22)23-13-10-8-9-11-14-23/h15-16,18-19,23,25-27H,6-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25-,26+,27-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057056
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H44N2O4/c1-6-7-11-27(33(39)40)22-26(31(37)36-30(32(38)35-5)34(2,3)4)21-18-23-16-19-25(20-17-23)29-15-10-13-24-12-8-9-14-28(24)29/h8-10,12-17,19-20,26-27,30H,6-7,11,18,21-22H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t26-,27+,30-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057069
PNG
((2S,4R)-6-Biphenyl-3-yl-2-butyl-4-((S)-2,2-dimethy...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1cccc(c1)-c1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H42N2O4/c1-6-7-13-25(29(35)36)20-24(27(33)32-26(28(34)31-5)30(2,3)4)18-17-21-12-11-16-23(19-21)22-14-9-8-10-15-22/h8-12,14-16,19,24-26H,6-7,13,17-18,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t24-,25+,26-/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057059
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H42N2O5/c1-6-7-11-23(29(35)36)20-22(27(33)32-26(28(34)31-5)30(2,3)4)17-14-21-15-18-25(19-16-21)37-24-12-9-8-10-13-24/h8-10,12-13,15-16,18-19,22-23,26H,6-7,11,14,17,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t22-,23+,26-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Collagenase


(Homo sapiens (Human))
BDBM50057040
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C31H41F3N2O4/c1-6-7-9-24(29(39)40)18-23(27(37)36-26(28(38)35-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(19-22)31(32,33)34/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t23-,24+,26-/m1/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057048
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C24H38N2O4/c1-6-7-13-19(23(29)30)16-18(15-14-17-11-9-8-10-12-17)21(27)26-20(22(28)25-5)24(2,3)4/h8-12,18-20H,6-7,13-16H2,1-5H3,(H,25,28)(H,26,27)(H,29,30)/t18-,19+,20-/m1/s1
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3.80E+3n/an/an/an/an/an/an/an/a



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
Collagenase


(Homo sapiens (Human))
BDBM50057056
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1cccc2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H44N2O4/c1-6-7-11-27(33(39)40)22-26(31(37)36-30(32(38)35-5)34(2,3)4)21-18-23-16-19-25(20-17-23)29-15-10-13-24-12-8-9-14-28(24)29/h8-10,12-17,19-20,26-27,30H,6-7,11,18,21-22H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t26-,27+,30-/m1/s1
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6.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


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
Stromelysin-1


(Homo sapiens (Human))
BDBM50057042
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H43N3O6S/c1-6-7-10-23(29(36)37)19-22(27(34)33-26(28(35)32-5)30(2,3)4)18-15-20-13-16-21(17-14-20)24-11-8-9-12-25(24)40(31,38)39/h8-9,11-14,16-17,22-23,26H,6-7,10,15,18-19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)(H2,31,38,39)/t22-,23+,26-/m1/s1
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9.40E+3n/an/an/an/an/an/an/an/a



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
* indicates data uncertainty>20%