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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'laborde' and Initial = 'a'   
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))
BDBM50076372
PNG
(1-[(S)-2-Oxo-1-pentafluorophenylmethyl-2-(4-pyridi...)
Show SMILES Fc1c(F)c(F)c(C[C@H](NC(=O)Nc2nnc(S)s2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1F
Show InChI InChI=1S/C21H18F5N7O2S2/c22-13-10(14(23)16(25)17(26)15(13)24)9-11(28-19(35)29-20-30-31-21(36)37-20)18(34)33-7-5-32(6-8-33)12-3-1-2-4-27-12/h1-4,11H,5-9H2,(H,31,36)(H2,28,29,30,35)/t11-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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18n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50076338
PNG
((S)-3-(4-Fluoro-phenyl)-N-methyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H14FN5O2S2/c1-15-10(20)9(6-7-2-4-8(14)5-3-7)16-11(21)17-12-18-19-13(22)23-12/h2-5,9H,6H2,1H3,(H,15,20)(H,19,22)(H2,16,17,18,21)/t9-/m0/s1
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100n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13614
PNG
(2-(carboxymethoxy)-5-[(2S)-2-(pentylcarbamoyl)-2-[...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1[nH]ncc1=S
Show InChI InChI=1S/C30H36N6O8S/c1-2-3-7-12-31-28(40)22(15-20-10-11-24(44-18-27(38)39)21(13-20)30(42)43)34-29(41)23(14-19-8-5-4-6-9-19)33-25(37)17-36-26(45)16-32-35-36/h4-6,8-11,13,16,22-23,35H,2-3,7,12,14-15,17-18H2,1H3,(H,31,40)(H,33,37)(H,34,41)(H,38,39)(H,42,43)/t22-,23-/m0/s1
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120 -39.1n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13611
PNG
(2-(carboxymethoxy)-5-[(2S)-2-[(2S)-2-(3-formamidop...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O
Show InChI InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
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250 -37.3n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50076367
PNG
(1-[(S)-1-(4-Fluoro-benzyl)-2-oxo-2-(4-pyridin-2-yl...)
Show SMILES Fc1ccc(C[C@H](NC(=O)Nc2nnc(S)s2)C(=O)N2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C21H22FN7O2S2/c22-15-6-4-14(5-7-15)13-16(24-19(31)25-20-26-27-21(32)33-20)18(30)29-11-9-28(10-12-29)17-3-1-2-8-23-17/h1-8,16H,9-13H2,(H,27,32)(H2,24,25,26,31)/t16-/m0/s1
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270n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076357
PNG
((S)-3-Phenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thi...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H14N4O3S2/c1-20-10(18)9(7-8-5-3-2-4-6-8)14-11(19)15-12-16-17-13(21)22-12/h2-6,9H,7H2,1H3,(H,17,21)(H2,14,15,16,19)/t9-/m0/s1
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290n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076366
PNG
((S)-N-Methyl-3-(4-nitro-phenyl)-2-[3-(5-thioxo-4,5...)
Show SMILES CNC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)Nc1n[n-]c(=[SH+])s1
Show InChI InChI=1S/C13H14N6O4S2/c1-14-10(20)9(6-7-2-4-8(5-3-7)19(22)23)15-11(21)16-12-17-18-13(24)25-12/h2-5,9H,6H2,1H3,(H4,14,15,16,17,18,20,21,24)
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330n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076374
PNG
(1-((S)-1-Benzyl-2-oxo-2-thiomorpholin-4-yl-ethyl)-...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCSCC2)s1
Show InChI InChI=1S/C16H19N5O2S3/c22-13(21-6-8-25-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(24)26-15/h1-5,12H,6-10H2,(H,20,24)(H2,17,18,19,23)/t12-/m0/s1
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380n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076339
PNG
((S)-3-(4-Hydroxy-phenyl)-N-methyl-2-[3-(5-thioxo-4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O3S2/c1-14-10(20)9(6-7-2-4-8(19)5-3-7)15-11(21)16-12-17-18-13(22)23-12/h2-5,9,19H,6H2,1H3,(H,14,20)(H,18,22)(H2,15,16,17,21)/t9-/m0/s1
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400n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076336
PNG
(1-[(S)-1-Benzyl-2-oxo-2-(4-pyrimidin-2-yl-piperazi...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)c2ncccn2)s1
Show InChI InChI=1S/C20H22N8O2S2/c29-16(27-9-11-28(12-10-27)17-21-7-4-8-22-17)15(13-14-5-2-1-3-6-14)23-18(30)24-19-25-26-20(31)32-19/h1-8,15H,9-13H2,(H,26,31)(H2,23,24,25,30)/t15-/m0/s1
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420n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076351
PNG
((S)-3-(4-Methoxy-phenyl)-N-methyl-2-[3-(5-thioxo-4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C14H17N5O3S2/c1-15-11(20)10(7-8-3-5-9(22-2)6-4-8)16-12(21)17-13-18-19-14(23)24-13/h3-6,10H,7H2,1-2H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1
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460n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076334
PNG
((S)-N-(3,4-Dimethoxy-benzyl)-3-phenyl-2-[3-(5-thio...)
Show SMILES COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2nnc(S)s2)cc1OC
Show InChI InChI=1S/C21H23N5O4S2/c1-29-16-9-8-14(11-17(16)30-2)12-22-18(27)15(10-13-6-4-3-5-7-13)23-19(28)24-20-25-26-21(31)32-20/h3-9,11,15H,10,12H2,1-2H3,(H,22,27)(H,26,31)(H2,23,24,25,28)/t15-/m0/s1
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490n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076382
PNG
((S)-N-Benzyl-3-phenyl-2-[3-(5-thioxo-4,5-dihydro-[...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)s1
Show InChI InChI=1S/C19H19N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1-10,15H,11-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1
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510n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076342
PNG
(1-[(S)-1-Benzyl-2-oxo-2-(4-pyridin-2-yl-piperazin-...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)c2ccccn2)s1
Show InChI InChI=1S/C21H23N7O2S2/c29-18(28-12-10-27(11-13-28)17-8-4-5-9-22-17)16(14-15-6-2-1-3-7-15)23-19(30)24-20-25-26-21(31)32-20/h1-9,16H,10-14H2,(H,26,31)(H2,23,24,25,30)/t16-/m0/s1
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520n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076346
PNG
(1-((S)-1-Benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-3-(...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)s1
Show InChI InChI=1S/C16H19N5O2S2/c22-13(21-8-4-5-9-21)12(10-11-6-2-1-3-7-11)17-14(23)18-15-19-20-16(24)25-15/h1-3,6-7,12H,4-5,8-10H2,(H,20,24)(H2,17,18,19,23)/t12-/m0/s1
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660n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
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710n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076372
PNG
(1-[(S)-2-Oxo-1-pentafluorophenylmethyl-2-(4-pyridi...)
Show SMILES Fc1c(F)c(F)c(C[C@H](NC(=O)Nc2nnc(S)s2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1F
Show InChI InChI=1S/C21H18F5N7O2S2/c22-13-10(14(23)16(25)17(26)15(13)24)9-11(28-19(35)29-20-30-31-21(36)37-20)18(34)33-7-5-32(6-8-33)12-3-1-2-4-27-12/h1-4,11H,5-9H2,(H,31,36)(H2,28,29,30,35)/t11-/m0/s1
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770n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076348
PNG
((S)-N-Cyclohexylmethyl-3-phenyl-2-[3-(5-thioxo-4,5...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCCCC2)s1
Show InChI InChI=1S/C19H25N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1
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810n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076354
PNG
(1-[(S)-1-Benzyl-2-(4-benzyl-piperazin-1-yl)-2-oxo-...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)s1
Show InChI InChI=1S/C23H26N6O2S2/c30-20(29-13-11-28(12-14-29)16-18-9-5-2-6-10-18)19(15-17-7-3-1-4-8-17)24-21(31)25-22-26-27-23(32)33-22/h1-10,19H,11-16H2,(H,27,32)(H2,24,25,26,31)/t19-/m0/s1
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860n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076364
PNG
(1-((S)-1-Benzyl-2-morpholin-4-yl-2-oxo-ethyl)-3-(5...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)s1
Show InChI InChI=1S/C16H19N5O3S2/c22-13(21-6-8-24-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(25)26-15/h1-5,12H,6-10H2,(H,20,25)(H2,17,18,19,23)/t12-/m0/s1
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930n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076363
PNG
(1-{(S)-1-Benzyl-2-[4-(4-methoxy-phenyl)-piperazin-...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C23H26N6O3S2/c1-32-18-9-7-17(8-10-18)28-11-13-29(14-12-28)20(30)19(15-16-5-3-2-4-6-16)24-21(31)25-22-26-27-23(33)34-22/h2-10,19H,11-15H2,1H3,(H,27,33)(H2,24,25,26,31)/t19-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13609
PNG
(2-{4-[(2S)-2-[(2S)-2-(3-formamidopropanoic acid)-3...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O
Show InChI InChI=1S/C30H37N3O10/c1-2-3-7-16-31-27(37)22(18-20-10-12-21(13-11-20)43-26(29(39)40)30(41)42)33-28(38)23(17-19-8-5-4-6-9-19)32-24(34)14-15-25(35)36/h4-6,8-13,22-23,26H,2-3,7,14-18H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)(H,39,40)(H,41,42)/t22-,23-/m0/s1
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1.20E+3 -33.5n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076358
PNG
((S)-N-Isopropyl-3-phenyl-2-[3-(5-thioxo-4,5-dihydr...)
Show SMILES CC(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C15H19N5O2S2/c1-9(2)16-12(21)11(8-10-6-4-3-5-7-10)17-13(22)18-14-19-20-15(23)24-14/h3-7,9,11H,8H2,1-2H3,(H,16,21)(H,20,23)(H2,17,18,19,22)/t11-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076342
PNG
(1-[(S)-1-Benzyl-2-oxo-2-(4-pyridin-2-yl-piperazin-...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)c2ccccn2)s1
Show InChI InChI=1S/C21H23N7O2S2/c29-18(28-12-10-27(11-13-28)17-8-4-5-9-22-17)16(14-15-6-2-1-3-7-15)23-19(30)24-20-25-26-21(31)32-20/h1-9,16H,10-14H2,(H,26,31)(H2,23,24,25,30)/t16-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076367
PNG
(1-[(S)-1-(4-Fluoro-benzyl)-2-oxo-2-(4-pyridin-2-yl...)
Show SMILES Fc1ccc(C[C@H](NC(=O)Nc2nnc(S)s2)C(=O)N2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C21H22FN7O2S2/c22-15-6-4-14(5-7-15)13-16(24-19(31)25-20-26-27-21(32)33-20)18(30)29-11-9-28(10-12-29)17-3-1-2-8-23-17/h1-8,16H,9-13H2,(H,27,32)(H2,24,25,26,31)/t16-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241378
PNG
((S)-1-(3-(benzyloxy)-1-(methylamino)-1-oxopropan-2...)
Show SMILES CNC(=O)[C@H](COCc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C14H17N5O3S2/c1-15-11(20)10(8-22-7-9-5-3-2-4-6-9)16-12(21)17-13-18-19-14(23)24-13/h2-6,10H,7-8H2,1H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076370
PNG
((S)-N,N-Dimethyl-3-phenyl-2-[3-(5-thioxo-4,5-dihyd...)
Show SMILES CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C14H17N5O2S2/c1-19(2)11(20)10(8-9-6-4-3-5-7-9)15-12(21)16-13-17-18-14(22)23-13/h3-7,10H,8H2,1-2H3,(H,18,22)(H2,15,16,17,21)/t10-/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13610
PNG
(2-(carboxymethoxy)-5-[(2S)-2-(3-formamidopropanoic...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)CCC(O)=O
Show InChI InChI=1S/C21H28N2O9/c1-2-3-4-9-22-20(29)15(23-17(24)7-8-18(25)26)11-13-5-6-16(32-12-19(27)28)14(10-13)21(30)31/h5-6,10,15H,2-4,7-9,11-12H2,1H3,(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,30,31)/t15-/m0/s1
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2.80E+3 -31.4n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076333
PNG
((S)-3-Phenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thi...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C12H12N4O3S2/c17-9(18)8(6-7-4-2-1-3-5-7)13-10(19)14-11-15-16-12(20)21-11/h1-5,8H,6H2,(H,16,20)(H,17,18)(H2,13,14,15,19)/t8-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076343
PNG
((S)-3-Phenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thi...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C12H13N5O2S2/c13-9(18)8(6-7-4-2-1-3-5-7)14-10(19)15-11-16-17-12(20)21-11/h1-5,8H,6H2,(H2,13,18)(H,17,20)(H2,14,15,16,19)/t8-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13613
PNG
(2-{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carba...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1
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3.40E+3 -30.9n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50241374
PNG
((S)-1-(3-cyclohexyl-1-(methylamino)-1-oxopropan-2-...)
Show SMILES CNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H21N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h8-9H,2-7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
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4.10E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241376
PNG
((S)-1-(2-(methylamino)-2-oxo-1-phenylethyl)-3-(5-t...)
Show SMILES CNC(=O)[C@@H](NC(=O)Nc1nnc(S)s1)c1ccccc1
Show InChI InChI=1S/C12H13N5O2S2/c1-13-9(18)8(7-5-3-2-4-6-7)14-10(19)15-11-16-17-12(20)21-11/h2-6,8H,1H3,(H,13,18)(H,17,20)(H2,14,15,16,19)/t8-/m0/s1
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4.10E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13606
PNG
((3S)-3-{[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(N)=O
Show InChI InChI=1S/C21H30N4O10S/c1-3-4-5-15(19(22)29)24-20(30)16(25-21(31)17(11-18(27)28)23-12(2)26)10-13-6-8-14(9-7-13)35-36(32,33)34/h6-9,15-17H,3-5,10-11H2,1-2H3,(H2,22,29)(H,23,26)(H,24,30)(H,25,31)(H,27,28)(H,32,33,34)/t15-,16-,17-/m0/s1
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5.00E+3 -30.0n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241373
PNG
((R)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m1/s1
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5.30E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076363
PNG
(1-{(S)-1-Benzyl-2-[4-(4-methoxy-phenyl)-piperazin-...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C23H26N6O3S2/c1-32-18-9-7-17(8-10-18)28-11-13-29(14-12-28)20(30)19(15-16-5-3-2-4-6-16)24-21(31)25-22-26-27-23(33)34-22/h2-10,19H,11-15H2,1H3,(H,27,33)(H2,24,25,26,31)/t19-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076334
PNG
((S)-N-(3,4-Dimethoxy-benzyl)-3-phenyl-2-[3-(5-thio...)
Show SMILES COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2nnc(S)s2)cc1OC
Show InChI InChI=1S/C21H23N5O4S2/c1-29-16-9-8-14(11-17(16)30-2)12-22-18(27)15(10-13-6-4-3-5-7-13)23-19(28)24-20-25-26-21(31)32-20/h3-9,11,15H,10,12H2,1-2H3,(H,22,27)(H,26,31)(H2,23,24,25,28)/t15-/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076369
PNG
(1-Phenethyl-3-(5-thioxo-4,5-dihydro-[1,3,4]thiadia...)
Show SMILES Sc1nnc(NC(=O)NCCc2ccccc2)s1
Show InChI InChI=1S/C11H12N4OS2/c16-9(13-10-14-15-11(17)18-10)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17)(H2,12,13,14,16)
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7.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076338
PNG
((S)-3-(4-Fluoro-phenyl)-N-methyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H14FN5O2S2/c1-15-10(20)9(6-7-2-4-8(14)5-3-7)16-11(21)17-12-18-19-13(22)23-12/h2-5,9H,6H2,1H3,(H,15,20)(H,19,22)(H2,16,17,18,21)/t9-/m0/s1
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8.90E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076374
PNG
(1-((S)-1-Benzyl-2-oxo-2-thiomorpholin-4-yl-ethyl)-...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCSCC2)s1
Show InChI InChI=1S/C16H19N5O2S3/c22-13(21-6-8-25-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(24)26-15/h1-5,12H,6-10H2,(H,20,24)(H2,17,18,19,23)/t12-/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13608
PNG
(2-{4-[(2S)-2-(3-formamidopropanoic acid)-2-(pentyl...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)CCC(O)=O
Show InChI InChI=1S/C21H28N2O9/c1-2-3-4-11-22-19(27)15(23-16(24)9-10-17(25)26)12-13-5-7-14(8-6-13)32-18(20(28)29)21(30)31/h5-8,15,18H,2-4,9-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)(H,30,31)/t15-/m0/s1
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1.20E+4 -27.8n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076366
PNG
((S)-N-Methyl-3-(4-nitro-phenyl)-2-[3-(5-thioxo-4,5...)
Show SMILES CNC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)Nc1n[n-]c(=[SH+])s1
Show InChI InChI=1S/C13H14N6O4S2/c1-14-10(20)9(6-7-2-4-8(5-3-7)19(22)23)15-11(21)16-12-17-18-13(24)25-12/h2-5,9H,6H2,1H3,(H4,14,15,16,17,18,20,21,24)
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1.50E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076382
PNG
((S)-N-Benzyl-3-phenyl-2-[3-(5-thioxo-4,5-dihydro-[...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)s1
Show InChI InChI=1S/C19H19N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1-10,15H,11-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076371
PNG
(1-(3-Phenyl-propyl)-3-(5-thioxo-4,5-dihydro-[1,3,4...)
Show SMILES Sc1nnc(NC(=O)NCCCc2ccccc2)s1
Show InChI InChI=1S/C12H14N4OS2/c17-10(14-11-15-16-12(18)19-11)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,18)(H2,13,14,15,17)
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1.60E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076351
PNG
((S)-3-(4-Methoxy-phenyl)-N-methyl-2-[3-(5-thioxo-4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C14H17N5O3S2/c1-15-11(20)10(7-8-3-5-9(22-2)6-4-8)16-12(21)17-13-18-19-14(23)24-13/h3-6,10H,7H2,1-2H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076336
PNG
(1-[(S)-1-Benzyl-2-oxo-2-(4-pyrimidin-2-yl-piperazi...)
Show SMILES Sc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)c2ncccn2)s1
Show InChI InChI=1S/C20H22N8O2S2/c29-16(27-9-11-28(12-10-27)17-21-7-4-8-22-17)15(13-14-5-2-1-3-6-14)23-18(30)24-19-25-26-20(31)32-19/h1-8,15H,9-13H2,(H,26,31)(H2,23,24,25,30)/t15-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076365
PNG
(1-Benzyl-3-(5-thioxo-4,5-dihydro-[1,3,4]thiadiazol...)
Show SMILES Sc1nnc(NC(=O)NCc2ccccc2)s1
Show InChI InChI=1S/C10H10N4OS2/c15-8(12-9-13-14-10(16)17-9)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16)(H2,11,12,13,15)
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1.60E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076357
PNG
((S)-3-Phenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thi...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H14N4O3S2/c1-20-10(18)9(7-8-5-3-2-4-6-8)14-11(19)15-12-16-17-13(21)22-12/h2-6,9H,7H2,1H3,(H,17,21)(H2,14,15,16,19)/t9-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
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