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Compile Data Set for Download or QSAR

Found 280 hits with Last Name = 'baxter' and Initial = 'd'   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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970n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT2A receptor


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to rat alpha1A adrenergic receptor


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M1 receptor


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2A adrenergic receptor


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50226008
PNG
((R)-3-(4-propylmorpholin-2-yl)phenol | CHEMBL25040...)
Show SMILES CCCN1CCO[C@@H](C1)c1cccc(O)c1
Show InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
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>4.00E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of dofetilide from hERG


Bioorg Med Chem Lett 17: 6691-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.059
BindingDB Entry DOI: 10.7270/Q23J3CQ5
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290670
PNG
(5-Mercapto-5-[(S)-3-methyl-1-((S)-1-methylcarbamoy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)OC
Show InChI InChI=1S/C23H35N3O5S/c1-15(2)13-17(26-23(30)19(32)11-8-12-20(27)31-4)22(29)25-18(21(28)24-3)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,32H,8,11-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t17-,18-,19?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50100087
PNG
(5-Phenyl-2-[4-(pyridine-4-carbonyl)-benzenesulfony...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccncc1
Show InChI InChI=1S/C24H24N2O5S/c27-23(20-13-15-25-16-14-20)19-9-11-22(12-10-19)32(30,31)17-21(24(28)26-29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,21,29H,4,7-8,17H2,(H,26,28)
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Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-8


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290671
PNG
((S)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290675
PNG
(5-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-mercapto...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C29H36N4O5S/c1-18(2)16-22(26(35)31-23(25(34)30-3)17-19-10-5-4-6-11-19)32-27(36)24(39)14-9-15-33-28(37)20-12-7-8-13-21(20)29(33)38/h4-8,10-13,18,22-24,39H,9,14-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50100087
PNG
(5-Phenyl-2-[4-(pyridine-4-carbonyl)-benzenesulfony...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccncc1
Show InChI InChI=1S/C24H24N2O5S/c27-23(20-13-15-25-16-14-20)19-9-11-22(12-10-19)32(30,31)17-21(24(28)26-29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,21,29H,4,7-8,17H2,(H,26,28)
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Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50100089
PNG
(2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-penta...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H25NO5S/c27-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)32(30,31)18-22(25(28)26-29)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22,29H,7,10,13,18H2,(H,26,28)
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Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50344821
PNG
(10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diaz...)
Show SMILES NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |r,t:1,TLB:13:12:16:6.7.5,18:11:16:6.7.5,18:6:16:11.10.12,19:18:7:16.14.5,20:18:7:16.14.5,THB:12:11:7:16.14.5,3:5:16:11.10.12|
Show InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50100089
PNG
(2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-penta...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H25NO5S/c27-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)32(30,31)18-22(25(28)26-29)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22,29H,7,10,13,18H2,(H,26,28)
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Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-9


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290671
PNG
((S)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290668
PNG
(2-Mercapto-5-methanesulfonylamino-pentanoic acid [...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNS(C)(=O)=O
Show InChI InChI=1S/C22H36N4O5S2/c1-15(2)13-17(26-22(29)19(32)11-8-12-24-33(4,30)31)21(28)25-18(20(27)23-3)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,24,32H,8,11-14H2,1-4H3,(H,23,27)(H,25,28)(H,26,29)/t17-,18-,19?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50291446
PNG
((R)-2-(2-Mercapto-acetylamino)-N-((S)-1-methylcarb...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
Show InChI InChI=1S/C16H23N3O3S2/c1-17-15(21)12(8-11-6-4-3-5-7-11)19-16(22)13(10-24-2)18-14(20)9-23/h3-7,12-13,23H,8-10H2,1-2H3,(H,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9)


(Rattus norvegicus (Rat))
BDBM50291447
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C15H24N4O3S2/c1-9(2)4-11(18-13(20)6-23)15(22)19-12(14(21)16-3)5-10-7-24-8-17-10/h7-9,11-12,23H,4-6H2,1-3H3,(H,16,21)(H,18,20)(H,19,22)/t11-,12-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-9(MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50290671
PNG
((S)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290671
PNG
((S)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50291447
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C15H24N4O3S2/c1-9(2)4-11(18-13(20)6-23)15(22)19-12(14(21)16-3)5-10-7-24-8-17-10/h7-9,11-12,23H,4-6H2,1-3H3,(H,16,21)(H,18,20)(H,19,22)/t11-,12-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8(MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9)


(Rattus norvegicus (Rat))
BDBM50291446
PNG
((R)-2-(2-Mercapto-acetylamino)-N-((S)-1-methylcarb...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
Show InChI InChI=1S/C16H23N3O3S2/c1-17-15(21)12(8-11-6-4-3-5-7-11)19-16(22)13(10-24-2)18-14(20)9-23/h3-7,12-13,23H,8-10H2,1-2H3,(H,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix Matrix metalloproteinase-9 in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290670
PNG
(5-Mercapto-5-[(S)-3-methyl-1-((S)-1-methylcarbamoy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)OC
Show InChI InChI=1S/C23H35N3O5S/c1-15(2)13-17(26-23(30)19(32)11-8-12-20(27)31-4)22(29)25-18(21(28)24-3)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,32H,8,11-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t17-,18-,19?/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290669
PNG
((S)-2-[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-m...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C28H34N4O5S/c1-17(2)15-21(25(34)30-22(24(33)29-3)16-18-9-5-4-6-10-18)31-26(35)23(38)13-14-32-27(36)19-11-7-8-12-20(19)28(32)37/h4-12,17,21-23,38H,13-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21-,22-,23?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290667
PNG
(5-Mercapto-5-[(S)-3-methyl-1-((S)-1-methylcarbamoy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(O)=O
Show InChI InChI=1S/C22H33N3O5S/c1-14(2)12-16(25-22(30)18(31)10-7-11-19(26)27)21(29)24-17(20(28)23-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,31H,7,10-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)/t16-,17-,18?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50100089
PNG
(2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-penta...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H25NO5S/c27-24(20-11-5-2-6-12-20)21-14-16-23(17-15-21)32(30,31)18-22(25(28)26-29)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,14-17,22,29H,7,10,13,18H2,(H,26,28)
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n/an/a 15n/an/an/an/an/an/a



Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-8


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50100087
PNG
(5-Phenyl-2-[4-(pyridine-4-carbonyl)-benzenesulfony...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1ccncc1
Show InChI InChI=1S/C24H24N2O5S/c27-23(20-13-15-25-16-14-20)19-9-11-22(12-10-19)32(30,31)17-21(24(28)26-29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,21,29H,4,7-8,17H2,(H,26,28)
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n/an/a 15n/an/an/an/an/an/a



Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-9


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290668
PNG
(2-Mercapto-5-methanesulfonylamino-pentanoic acid [...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNS(C)(=O)=O
Show InChI InChI=1S/C22H36N4O5S2/c1-15(2)13-17(26-22(29)19(32)11-8-12-24-33(4,30)31)21(28)25-18(20(27)23-3)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,24,32H,8,11-14H2,1-4H3,(H,23,27)(H,25,28)(H,26,29)/t17-,18-,19?/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50291444
PNG
((R)-N-[(S)-2-(1H-Indol-3-yl)-1-methylcarbamoyl-eth...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC)NC(=O)CS
Show InChI InChI=1S/C18H24N4O3S2/c1-19-17(24)14(7-11-8-20-13-6-4-3-5-12(11)13)22-18(25)15(10-27-2)21-16(23)9-26/h3-6,8,14-15,20,26H,7,9-10H2,1-2H3,(H,19,24)(H,21,23)(H,22,25)/t14-,15-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8(MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290678
PNG
((S)-2-(2-Mercapto-3-phenyl-propionylamino)-4-methy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C25H33N3O3S/c1-17(2)14-20(28-25(31)22(32)16-19-12-8-5-9-13-19)24(30)27-21(23(29)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t20-,21-,22?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290675
PNG
(5-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-mercapto...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C29H36N4O5S/c1-18(2)16-22(26(35)31-23(25(34)30-3)17-19-10-5-4-6-11-19)32-27(36)24(39)14-9-15-33-28(37)20-12-7-8-13-21(20)29(33)38/h4-8,10-13,18,22-24,39H,9,14-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24?/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290677
PNG
((S)-2-(2-Mercapto-3-methyl-butyrylamino)-4-methyl-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)C(C)C
Show InChI InChI=1S/C21H33N3O3S/c1-13(2)11-16(24-21(27)18(28)14(3)4)20(26)23-17(19(25)22-5)12-15-9-7-6-8-10-15/h6-10,13-14,16-18,28H,11-12H2,1-5H3,(H,22,25)(H,23,26)(H,24,27)/t16-,17-,18?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290674
PNG
((R)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290673
PNG
(6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-mercapto...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C30H38N4O5S/c1-19(2)17-23(27(36)32-24(26(35)31-3)18-20-11-5-4-6-12-20)33-28(37)25(40)15-9-10-16-34-29(38)21-13-7-8-14-22(21)30(34)39/h4-8,11-14,19,23-25,40H,9-10,15-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t23-,24-,25?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290674
PNG
((R)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9)


(Rattus norvegicus (Rat))
BDBM50291445
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C20H28N4O3S/c1-12(2)8-16(23-18(25)11-28)20(27)24-17(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,28H,8-9,11H2,1-3H3,(H,21,26)(H,23,25)(H,24,27)/t16-,17-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-9(MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290669
PNG
((S)-2-[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-m...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C28H34N4O5S/c1-17(2)15-21(25(34)30-22(24(33)29-3)16-18-9-5-4-6-10-18)31-26(35)23(38)13-14-32-27(36)19-11-7-8-12-20(19)28(32)37/h4-12,17,21-23,38H,13-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21-,22-,23?/m0/s1
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290667
PNG
(5-Mercapto-5-[(S)-3-methyl-1-((S)-1-methylcarbamoy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(O)=O
Show InChI InChI=1S/C22H33N3O5S/c1-14(2)12-16(25-22(30)18(31)10-7-11-19(26)27)21(29)24-17(20(28)23-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,31H,7,10-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)/t16-,17-,18?/m0/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290678
PNG
((S)-2-(2-Mercapto-3-phenyl-propionylamino)-4-methy...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C25H33N3O3S/c1-17(2)14-20(28-25(31)22(32)16-19-12-8-5-9-13-19)24(30)27-21(23(29)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t20-,21-,22?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50290671
PNG
((S)-4-(2,5-Dioxo-pyrrolidin-1-yl)-2-mercapto-N-[(R...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
Show InChI InChI=1S/C22H30N4O5S2/c1-23-20(29)15(12-14-6-4-3-5-7-14)24-21(30)16(13-33-2)25-22(31)17(32)10-11-26-18(27)8-9-19(26)28/h3-7,15-17,32H,8-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)/t15-,16-,17-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-3, MMP-3


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50290676
PNG
((S)-2-(2-Mercapto-4-phenyl-butyrylamino)-4-methyl-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCc1ccccc1
Show InChI InChI=1S/C26H35N3O3S/c1-18(2)16-21(29-26(32)23(33)15-14-19-10-6-4-7-11-19)25(31)28-22(24(30)27-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,33H,14-17H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)/t21-,22-,23?/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, MMP-9


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50290672
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C18H27N3O3S/c1-12(2)9-14(20-16(22)11-25)18(24)21-15(17(23)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,23)(H,20,22)(H,21,24)/t14-,15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290672
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C18H27N3O3S/c1-12(2)9-14(20-16(22)11-25)18(24)21-15(17(23)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,23)(H,20,22)(H,21,24)/t14-,15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50100090
PNG
(2-[4-(1-Oxy-pyridine-4-carbonyl)-benzenesulfonylme...)
Show SMILES ONC(=O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(cc1)C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C24H24N2O6S/c27-23(20-13-15-26(30)16-14-20)19-9-11-22(12-10-19)33(31,32)17-21(24(28)25-29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,21,29H,4,7-8,17H2,(H,25,28)
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n/an/a 50n/an/an/an/an/an/a



Celltech Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 1465-8 (2001)


BindingDB Entry DOI: 10.7270/Q2QV3N2N
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066062
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-imidazolidin-2-yliden...)
Show SMILES CCC(C)c1ccc(cc1)N1CCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C23H31N3/c1-5-17(3)19-7-11-21(12-8-19)25-15-16-26(23(25)24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,24H,5-6,15-16H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066059
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-tetrahydro-pyrimidin-...)
Show SMILES CCC(C)c1ccc(cc1)N1CCCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50374929
PNG
(CHEMBL402364)
Show SMILES O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)C(=O)N1c1cccc2ccccc12
Show InChI InChI=1S/C23H15N3O3/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)/b18-12-
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n/an/a 60n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290677
PNG
((S)-2-(2-Mercapto-3-methyl-butyrylamino)-4-methyl-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)C(C)C
Show InChI InChI=1S/C21H33N3O3S/c1-13(2)11-16(24-21(27)18(28)14(3)4)20(26)23-17(19(25)22-5)12-15-9-7-6-8-10-15/h6-10,13-14,16-18,28H,11-12H2,1-5H3,(H,22,25)(H,23,26)(H,24,27)/t16-,17-,18?/m0/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50291445
PNG
((S)-2-(2-Mercapto-acetylamino)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
Show InChI InChI=1S/C20H28N4O3S/c1-12(2)8-16(23-18(25)11-28)20(27)24-17(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,28H,8-9,11H2,1-3H3,(H,21,26)(H,23,25)(H,24,27)/t16-,17-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8(MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50290676
PNG
((S)-2-(2-Mercapto-4-phenyl-butyrylamino)-4-methyl-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCc1ccccc1
Show InChI InChI=1S/C26H35N3O3S/c1-18(2)16-21(29-26(32)23(33)15-14-19-10-6-4-7-11-19)25(31)28-22(24(30)27-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,33H,14-17H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)/t21-,22-,23?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-8, MMP-8


Bioorg Med Chem Lett 7: 2765-2770 (1997)


Article DOI: 10.1016/S0960-894X(97)10069-5
BindingDB Entry DOI: 10.7270/Q29G5MTB
More data for this
Ligand-Target Pair
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