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Compile Data Set for Download or QSAR

Found 3812 hits with Last Name = 'newton' and Initial = 'r'   
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
ADAM17


(Sus scrofa (pig))
BDBM50227856
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N3O5/c1-15-12-17(19-4-2-3-5-21(19)25-15)13-32-18-8-6-16(7-9-18)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 241-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.093
BindingDB Entry DOI: 10.7270/Q2JM2BGZ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50183715
PNG
(CHEMBL207305 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCOCC2)c2ccccc2n1
Show InChI InChI=1S/C25H27N3O5/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-33-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-32-13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29)
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0.350n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine TACE


Bioorg Med Chem Lett 16: 2699-704 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.015
BindingDB Entry DOI: 10.7270/Q2TB16H3
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11551
PNG
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzymatic activities of MMPs were determined with recombinant human version catalytic domains and a fluorogenic peptide substrate. Fluorescence m...


J Med Chem 47: 2981-3 (2004)


Article DOI: 10.1021/jm049833g
BindingDB Entry DOI: 10.7270/Q29W0CQB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50104967
PNG
(CHEMBL419751 | N*4*-Hydroxy-2-(4-hydroxy-benzyl)-N...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
Show InChI InChI=1S/C22H27N3O6/c1-23-22(29)19(12-15-5-9-18(31-2)10-6-15)24-21(28)16(13-20(27)25-30)11-14-3-7-17(26)8-4-14/h3-10,16,19,26,30H,11-13H2,1-2H3,(H,23,29)(H,24,28)(H,25,27)/t16-,19+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 44: 3347-50 (2001)


BindingDB Entry DOI: 10.7270/Q2057F7H
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50102245
PNG
(4-(2-Chloro-phenyl)-1-[3-(2,5-dioxo-3,3-di-p-tolyl...)
Show SMILES Cc1ccc(cc1)C1(CC(=O)N(CCCN2CCC(CC2)(C#N)c2ccccc2Cl)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C33H34ClN3O2/c1-24-8-12-26(13-9-24)33(27-14-10-25(2)11-15-27)22-30(38)37(31(33)39)19-5-18-36-20-16-32(23-35,17-21-36)28-6-3-4-7-29(28)34/h3-4,6-15H,5,16-22H2,1-2H3
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0.480n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 11: 1959-62 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52NXK
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Affinity for Tumor necrosis factor alpha converting enzyme (TACE)


J Med Chem 45: 4954-7 (2002)


BindingDB Entry DOI: 10.7270/Q2XP7497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50104981
PNG
(11-(2',6'-Difluoro-biphenyl-4-ylmethyl)-2,10-dioxo...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1c(F)cccc1F)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H41F2N5O8/c34-25-6-3-7-26(35)29(25)22-11-9-21(10-12-22)19-24-23(31(43)39-46)5-4-16-48-33(45)36-13-2-1-8-27(38-30(24)42)32(44)37-20-28(41)40-14-17-47-18-15-40/h3,6-7,9-12,23-24,27,46H,1-2,4-5,8,13-20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t23-,24+,27-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


J Med Chem 44: 3351-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50104969
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 44: 3347-50 (2001)


BindingDB Entry DOI: 10.7270/Q2057F7H
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11551
PNG
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzymatic activities of MMPs were determined with recombinant human version catalytic domains and a fluorogenic peptide substrate. Fluorescence m...


J Med Chem 47: 2981-3 (2004)


Article DOI: 10.1021/jm049833g
BindingDB Entry DOI: 10.7270/Q29W0CQB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090310
PNG
(CHEMBL44294 | N-{3-[4-(2-Chloro-phenyl)-4-cyano-pi...)
Show SMILES Cc1ccc(cc1)C(C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1Cl)c1ccc(C)cc1
Show InChI InChI=1S/C31H34ClN3O/c1-23-8-12-25(13-9-23)29(26-14-10-24(2)11-15-26)30(36)34-18-5-19-35-20-16-31(22-33,17-21-35)27-6-3-4-7-28(27)32/h3-4,6-15,29H,5,16-21H2,1-2H3,(H,34,36)
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0.990n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-HEAT to cloned human alpha-1A adrenergic receptor.


Bioorg Med Chem Lett 10: 1621-4 (2000)


BindingDB Entry DOI: 10.7270/Q27W6BDJ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102610
PNG
(10-Isobutyl-6,11-dioxo-6,7,9,10,11,12,13,14-octahy...)
Show SMILES CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C20H28N4O6S/c1-11(2)8-12-17(20(28)24-29)30-9-16(25)22-13-6-4-5-7-15(13)31-10-14(19(27)21-3)23-18(12)26/h4-7,11-12,14,17,29H,8-10H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,24,28)/t12-,14+,17+/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50107571
PNG
((R)-2-Biphenyl-4-ylmethyl-N*4*-hydroxy-N*1*-((1S,2...)
Show SMILES ONC(=O)C[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C26H26N2O4/c29-23-15-20-8-4-5-9-22(20)25(23)27-26(31)21(16-24(30)28-32)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,21,23,25,29,32H,14-16H2,(H,27,31)(H,28,30)/t21-,23-,25+/m1/s1
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<1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Company

Curated by ChEMBL


Assay Description
Binding affinity for human gelatinase A (MMP-2)


Bioorg Med Chem Lett 12: 101-4 (2001)


BindingDB Entry DOI: 10.7270/Q2R49Q1C
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50104969
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
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<1n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


J Med Chem 44: 3347-50 (2001)


BindingDB Entry DOI: 10.7270/Q2057F7H
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50104969
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
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<1n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-9


J Med Chem 44: 3347-50 (2001)


BindingDB Entry DOI: 10.7270/Q2057F7H
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50104969
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
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<1n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1


J Med Chem 44: 3347-50 (2001)


BindingDB Entry DOI: 10.7270/Q2057F7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM11554
PNG
((3R)-N-hydroxy-1,1-dioxo-2-{[4-(pyridin-4-yl)pheny...)
Show SMILES ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)-c1ccncc1 |r|
Show InChI InChI=1S/C17H19N3O4S/c21-17(19-22)16-2-1-11-25(23,24)20(16)12-13-3-5-14(6-4-13)15-7-9-18-10-8-15/h3-10,16,22H,1-2,11-12H2,(H,19,21)/t16-/m1/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzymatic activities of MMPs were determined with recombinant human version catalytic domains and a fluorogenic peptide substrate. Fluorescence m...


J Med Chem 47: 2981-3 (2004)


Article DOI: 10.1021/jm049833g
BindingDB Entry DOI: 10.7270/Q29W0CQB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102630
PNG
(11-Isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diaza-cy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C20H36N4O6/c1-13(2)12-15-14(18(26)23-29)8-7-11-30-20(28)24(4)10-6-5-9-16(19(27)21-3)22-17(15)25/h13-16,29H,5-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t14-,15+,16-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102631
PNG
(8-Isobutyl-9-oxo-6-oxa-1,10-diaza-tricyclo[11.6.1....)
Show SMILES CNC(=O)[C@@H]1Cc2cn(CCCCO[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)c1ccccc21
Show InChI InChI=1S/C24H34N4O5/c1-15(2)12-18-21(24(31)27-32)33-11-7-6-10-28-14-16(17-8-4-5-9-20(17)28)13-19(23(30)25-3)26-22(18)29/h4-5,8-9,14-15,18-19,21,32H,6-7,10-13H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)/t18-,19+,21+/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50076991
PNG
((2S,11S,12R)-7-Benzenesulfonyl-12-isobutyl-13-oxo-...)
Show SMILES CNC(=O)[C@@H]1CCCCN(CCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H38N4O6S/c1-17(2)16-20-19(23(30)27-32)12-9-15-28(35(33,34)18-10-5-4-6-11-18)14-8-7-13-21(24(31)25-3)26-22(20)29/h4-6,10-11,17,19-21,32H,7-9,12-16H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)/t19-,20+,21-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102600
PNG
(12-Isobutyl-4-methyl-3,11-dioxo-1-oxa-4,10-diaza-c...)
Show SMILES CNC(=O)[C@@H]1CCCCN(C)C(=O)CO[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H32N4O6/c1-11(2)9-12-15(18(26)21-27)28-10-14(23)22(4)8-6-5-7-13(17(25)19-3)20-16(12)24/h11-13,15,27H,5-10H2,1-4H3,(H,19,25)(H,20,24)(H,21,26)/t12-,13+,15+/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50076995
PNG
((6S,9R,10S)-10-Hydroxycarbamoyl-9-isobutyl-6-methy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(CCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076995
PNG
((6S,9R,10S)-10-Hydroxycarbamoyl-9-isobutyl-6-methy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(CCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102630
PNG
(11-Isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diaza-cy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C20H36N4O6/c1-13(2)12-15-14(18(26)23-29)8-7-11-30-20(28)24(4)10-6-5-9-16(19(27)21-3)22-17(15)25/h13-16,29H,5-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t14-,15+,16-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102604
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C19H34N4O6/c1-12(2)11-14-13(17(25)23-28)7-6-10-29-19(27)21-9-5-4-8-15(18(26)20-3)22-16(14)24/h12-15,28H,4-11H2,1-3H3,(H,20,26)(H,21,27)(H,22,24)(H,23,25)/t13-,14+,15-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076991
PNG
((2S,11S,12R)-7-Benzenesulfonyl-12-isobutyl-13-oxo-...)
Show SMILES CNC(=O)[C@@H]1CCCCN(CCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H38N4O6S/c1-17(2)16-20-19(23(30)27-32)12-9-15-28(35(33,34)18-10-5-4-6-11-18)14-8-7-13-21(24(31)25-3)26-22(20)29/h4-6,10-11,17,19-21,32H,7-9,12-16H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)/t19-,20+,21-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


J Med Chem 44: 3351-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090306
PNG
(2,2-Di-p-tolyl-N-[3-(4-o-tolyl-piperazin-1-yl)-pro...)
Show SMILES Cc1ccc(cc1)C(C(=O)NCCCN1CCN(CC1)c1ccccc1C)c1ccc(C)cc1
Show InChI InChI=1S/C30H37N3O/c1-23-9-13-26(14-10-23)29(27-15-11-24(2)12-16-27)30(34)31-17-6-18-32-19-21-33(22-20-32)28-8-5-4-7-25(28)3/h4-5,7-16,29H,6,17-22H2,1-3H3,(H,31,34)
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1.10n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-HEAT to cloned human alpha-1A adrenergic receptor.


Bioorg Med Chem Lett 10: 1621-4 (2000)


BindingDB Entry DOI: 10.7270/Q27W6BDJ
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102604
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C19H34N4O6/c1-12(2)11-14-13(17(25)23-28)7-6-10-29-19(27)21-9-5-4-8-15(18(26)20-3)22-16(14)24/h12-15,28H,4-11H2,1-3H3,(H,20,26)(H,21,27)(H,22,24)(H,23,25)/t13-,14+,15-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50064341
PNG
((6S,7R,10S)-7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[1...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C21H31N3O5/c1-13(2)11-17-16(20(26)24-28)5-4-10-29-15-8-6-14(7-9-15)12-18(21(27)22-3)23-19(17)25/h6-9,13,16-18,28H,4-5,10-12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t16-,17+,18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11551
PNG
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzymatic activities of MMPs were determined with recombinant human version catalytic domains and a fluorogenic peptide substrate. Fluorescence m...


J Med Chem 47: 2981-3 (2004)


Article DOI: 10.1021/jm049833g
BindingDB Entry DOI: 10.7270/Q29W0CQB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-9


J Med Chem 44: 3351-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090307
PNG
(CHEMBL298058 | N-[3-(4-Cyano-4-o-tolyl-piperidin-1...)
Show SMILES Cc1ccc(cc1)C(C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1C)c1ccc(C)cc1
Show InChI InChI=1S/C32H37N3O/c1-24-9-13-27(14-10-24)30(28-15-11-25(2)12-16-28)31(36)34-19-6-20-35-21-17-32(23-33,18-22-35)29-8-5-4-7-26(29)3/h4-5,7-16,30H,6,17-22H2,1-3H3,(H,34,36)
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1.30n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-HEAT to cloned human alpha-1A adrenergic receptor.


Bioorg Med Chem Lett 10: 1621-4 (2000)


BindingDB Entry DOI: 10.7270/Q27W6BDJ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102640
PNG
(12-Isobutyl-8,13-dioxo-1,7diaza-cyclotridecane-2,1...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H32N4O5/c1-11(2)10-13-12(17(25)22-27)7-8-15(23)20-9-5-4-6-14(18(26)19-3)21-16(13)24/h11-14,27H,4-10H2,1-3H3,(H,19,26)(H,20,23)(H,21,24)(H,22,25)/t12-,13+,14-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104974
PNG
(2,10-Dioxo-11-(2'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@@H](Cc2ccc(cc2)-c2ccccc2C(F)(F)F)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104973
PNG
(2,10-Dioxo-11-(2'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)NCC(=O)N1CCNCC1
Show InChI InChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(41-30(26)45)32(47)40-21-29(44)43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t25-,26+,28-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50102243
PNG
(1-[3-(2,5-Dioxo-3,3-di-p-tolyl-pyrrolidin-1-yl)-pr...)
Show SMILES Cc1ccc(cc1)C1(CC(=O)N(CCCN2CCC(CC2)(C#N)c2ccccc2C)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C34H37N3O2/c1-25-9-13-28(14-10-25)34(29-15-11-26(2)12-16-29)23-31(38)37(32(34)39)20-6-19-36-21-17-33(24-35,18-22-36)30-8-5-4-7-27(30)3/h4-5,7-16H,6,17-23H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 11: 1959-62 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52NXK
More data for this
Ligand-Target Pair
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