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Compile Data Set for Download or QSAR

Found 17 hits from De Novo Pharmaceuticals Ltd.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146629
PNG
(CHEMBL330040 | N-Hydroxy-2-[(4-nitro-benzyl)-(4-tr...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3O6S/c17-16(18,19)12-3-7-14(8-4-12)29(27,28)21(10-15(23)20-24)9-11-1-5-13(6-2-11)22(25)26/h1-8,24H,9-10H2,(H,20,23)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50088118
PNG
(2-(N-(4-nitrobenzyl)-2,3,4,5,6-pentafluorophenylsu...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C15H10F5N3O6S/c16-10-11(17)13(19)15(14(20)12(10)18)30(28,29)22(6-9(24)21-25)5-7-1-3-8(4-2-7)23(26)27/h1-4,25H,5-6H2,(H,21,24)
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5n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146636
PNG
(2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAH...)
Show SMILES ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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70n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146633
PNG
(1-[4-(4-Imidazol-1-yl-phenoxy)-piperidine-1-sulfon...)
Show SMILES ONC(=O)C1CCCCN1S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C20H27N5O5S/c26-20(22-27)19-3-1-2-11-25(19)31(28,29)24-12-8-18(9-13-24)30-17-6-4-16(5-7-17)23-14-10-21-15-23/h4-7,10,14-15,18-19,27H,1-3,8-9,11-13H2,(H,22,26)
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224n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146635
PNG
(1-(4-Pyridin-2-yl-piperazine-1-sulfonyl)-piperidin...)
Show SMILES ONC(=O)C1CCCCN1S(=O)(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C15H23N5O4S/c21-15(17-22)13-5-2-4-8-20(13)25(23,24)19-11-9-18(10-12-19)14-6-1-3-7-16-14/h1,3,6-7,13,22H,2,4-5,8-12H2,(H,17,21)
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423n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146634
PNG
(CHEMBL328903 | N*1*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)C(CC(C)C)C(NS(=O)(=O)c1cccc2cccc(=O)n12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H35N5O7S/c1-14(2)13-16(21(31)26-20(23(33)25-6)24(3,4)5)19(22(32)27-34)28-37(35,36)18-12-8-10-15-9-7-11-17(30)29(15)18/h7-12,14,16,19-20,28,34H,13H2,1-6H3,(H,25,33)(H,26,31)(H,27,32)
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n/an/a 1.30n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146639
PNG
(1-[4-(2,4-Dimethyl-benzyloxy)-benzenesulfonyl]-3-h...)
Show SMILES Cc1ccc(COc2ccc(cc2)S(=O)(=O)N2CCCC(C)(O)C2C(=O)NO)c(C)c1
Show InChI InChI=1S/C22H28N2O6S/c1-15-5-6-17(16(2)13-15)14-30-18-7-9-19(10-8-18)31(28,29)24-12-4-11-22(3,26)20(24)21(25)23-27/h5-10,13,20,26-27H,4,11-12,14H2,1-3H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50071839
PNG
(4-Benzoyl-1-(4-phenoxy-benzenesulfonyl)-[1,4]diaze...)
Show SMILES ONC(=O)C1CN(CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H25N3O6S/c29-24(26-31)23-18-27(25(30)19-8-3-1-4-9-19)16-7-17-28(23)35(32,33)22-14-12-21(13-15-22)34-20-10-5-2-6-11-20/h1-6,8-15,23,31H,7,16-18H2,(H,26,29)
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n/an/a 22n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146631
PNG
((S)-2-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methy...)
Show SMILES CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146638
PNG
(3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(1-hydro...)
Show SMILES ONC(=O)C1(CCC1)N(CCC(O)=O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H21FN2O7S/c21-14-2-4-15(5-3-14)30-16-6-8-17(9-7-16)31(28,29)23(13-10-18(24)25)20(11-1-12-20)19(26)22-27/h2-9,27H,1,10-13H2,(H,22,26)(H,24,25)
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n/an/a 90n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146628
PNG
(2-(4-But-2-ynyloxy-benzenesulfonyl)-1,2,3,4-tetrah...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1C(=O)NO
Show InChI InChI=1S/C20H20N2O5S/c1-2-3-14-27-16-8-10-17(11-9-16)28(25,26)22-13-12-15-6-4-5-7-18(15)19(22)20(23)21-24/h4-11,19,24H,12-14H2,1H3,(H,21,23)
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n/an/a 121n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146632
PNG
(2-[(4-Buta-2,3-dienyloxy-benzenesulfonyl)-methyl-a...)
Show SMILES CC(C)C(N(C)S(=O)(=O)c1ccc(OCC=C=C)cc1)C(=O)NO
Show InChI InChI=1S/C16H22N2O5S/c1-5-6-11-23-13-7-9-14(10-8-13)24(21,22)18(4)15(12(2)3)16(19)17-20/h6-10,12,15,20H,1,11H2,2-4H3,(H,17,19)
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n/an/a 138n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146640
PNG
(2-[4-(5-Chloro-pyridin-2-yloxy)-piperidine-1-sulfo...)
Show SMILES CC(C)C(NS(=O)(=O)N1CCC(CC1)Oc1ccc(Cl)cn1)C(=O)NO
Show InChI InChI=1S/C15H23ClN4O5S/c1-10(2)14(15(21)18-22)19-26(23,24)20-7-5-12(6-8-20)25-13-4-3-11(16)9-17-13/h3-4,9-10,12,14,19,22H,5-8H2,1-2H3,(H,18,21)
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n/an/a 360n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146637
PNG
(1-(4-Butoxy-benzenesulfonyl)-4-morpholin-4-yl-pyrr...)
Show SMILES CCCCOc1ccc(cc1)S(=O)(=O)N1CC(CC1C(=O)NO)N1CCOCC1
Show InChI InChI=1S/C19H29N3O6S/c1-2-3-10-28-16-4-6-17(7-5-16)29(25,26)22-14-15(13-18(22)19(23)20-24)21-8-11-27-12-9-21/h4-7,15,18,24H,2-3,8-14H2,1H3,(H,20,23)
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n/an/a 920n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair