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Compile Data Set for Download or QSAR

Found 264 hits with Last Name = 'roush' and Initial = 'wr'   
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
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239956
PNG
(CHEMBL4061792)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r|
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1.60n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
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1.70n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239957
PNG
(CHEMBL4089861)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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1.80n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239961
PNG
(CHEMBL4062836)
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2.30n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239951
PNG
(CHEMBL4100008)
Show SMILES OCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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9.20n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239952
PNG
(CHEMBL4081997)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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14n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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800n/an/an/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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824n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223787
PNG
(CHEMBL235088 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-8-7-23(17(26)22-15(8)25)14-5-12(24)13(27-14)6-20-16(28)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,28)(H,22,25,26)/t12-,13+,14-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase


J Med Chem 55: 852-70 (2012)


Article DOI: 10.1021/jm201349f
BindingDB Entry DOI: 10.7270/Q2BZ66HV
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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1.53E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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3.80E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239957
PNG
(CHEMBL4089861)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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n/an/a 1.60n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239961
PNG
(CHEMBL4062836)
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n/an/a 2.20n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
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n/an/a 2.70n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239952
PNG
(CHEMBL4081997)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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n/an/a 3.40n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229129
PNG
(4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique


Bioorg Med Chem Lett 18: 5860-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.012
BindingDB Entry DOI: 10.7270/Q21N80Z2
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239950
PNG
(CHEMBL4088383)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1 |r|
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n/an/a 6.30n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239956
PNG
(CHEMBL4061792)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r|
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n/an/a 7n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239950
PNG
(CHEMBL4088383)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1 |r|
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n/an/a 7.90n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239954
PNG
(CHEMBL4080520)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
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n/an/a 8.10n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis)


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239952
PNG
(CHEMBL4081997)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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n/an/a 8.30n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL


Assay Description
Inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis)


J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239959
PNG
(CHEMBL4069824)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(C)C |r|
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n/an/a 9.40n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50072137
PNG
(CHEMBL330585 | benzyl (S)-1-((S)-1-((S)-oxiran-2-y...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1
Show InChI InChI=1S/C29H30N2O5/c32-27(26-20-35-26)24(17-16-21-10-4-1-5-11-21)30-28(33)25(18-22-12-6-2-7-13-22)31-29(34)36-19-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2,(H,30,33)(H,31,34)/t24-,25-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Protease


Bioorg Med Chem Lett 8: 2809-12 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GJ4
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239951
PNG
(CHEMBL4100008)
Show SMILES OCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
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n/an/a 12n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a 14n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239958
PNG
(CHEMBL4105299)
Show SMILES N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 |r|
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n/an/a 17n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239953
PNG
(CHEMBL4081049)
Show SMILES N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 |r|
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n/an/a 18n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM163619
PNG
(UF010)
Show SMILES CCCCNNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C11H15BrN2O/c1-2-3-8-13-14-11(15)9-4-6-10(12)7-5-9/h4-7,13H,2-3,8H2,1H3,(H,14,15)
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n/an/a 60n/an/an/an/a8.0n/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Activity against HDACs 1 to 11 was assessed by using an acetylated 7-amino-4-methylcoumarin (AMC)-labeled peptide substrate. A substrate based on res...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 70n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163626
PNG
(SR-3302)
Show SMILES CCCCNNC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C15H24N2O/c1-5-6-11-16-17-14(18)12-7-9-13(10-8-12)15(2,3)4/h7-10,16H,5-6,11H2,1-4H3,(H,17,18)
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n/an/a 70n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50072140
PNG
(CHEMBL94735 | [(S)-1-((S)-1-Methyl-2-(S)-oxiranyl-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@@H]1CO1
Show InChI InChI=1S/C22H24N2O5/c1-15(20(25)19-14-28-19)23-21(26)18(12-16-8-4-2-5-9-16)24-22(27)29-13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-,19-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Protease


Bioorg Med Chem Lett 8: 2809-12 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GJ4
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM163619
PNG
(UF010)
Show SMILES CCCCNNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C11H15BrN2O/c1-2-3-8-13-14-11(15)9-4-6-10(12)7-5-9/h4-7,13H,2-3,8H2,1H3,(H,14,15)
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n/an/a 100n/an/an/an/a8.0n/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Activity against HDACs 1 to 11 was assessed by using an acetylated 7-amino-4-methylcoumarin (AMC)-labeled peptide substrate. A substrate based on res...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50229129
PNG
(4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by fluorescence technique


Bioorg Med Chem Lett 18: 5860-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.012
BindingDB Entry DOI: 10.7270/Q21N80Z2
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM22000
PNG
(7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...)
Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
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n/an/a 105n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 ...


J Med Chem 57: 7317-24 (2014)


Article DOI: 10.1021/jm500640x
BindingDB Entry DOI: 10.7270/Q2F76F6D
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50055506
PNG
(CHEMBL3326270)
Show SMILES CC(C)Cn1c2nc(Cc3cccc4ccccc34)c(\C=C/CCCO)nc2c(=O)n(C)c1=O
Show InChI InChI=1S/C27H30N4O3/c1-18(2)17-31-25-24(26(33)30(3)27(31)34)28-22(14-5-4-8-15-32)23(29-25)16-20-12-9-11-19-10-6-7-13-21(19)20/h5-7,9-14,18,32H,4,8,15-17H2,1-3H3/b14-5-
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n/an/a 116n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 ...


J Med Chem 57: 7317-24 (2014)


Article DOI: 10.1021/jm500640x
BindingDB Entry DOI: 10.7270/Q2F76F6D
More data for this
Ligand-Target Pair
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163624
PNG
(SR-3208)
Show SMILES CCCCNNC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C13H21N3O/c1-4-5-10-14-15-13(17)11-6-8-12(9-7-11)16(2)3/h6-9,14H,4-5,10H2,1-3H3,(H,15,17)
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n/an/a 120n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163627
PNG
(SR-3459)
Show SMILES CCCCNNC(=O)c1ccc(C[N-][N+]#N)cc1
Show InChI InChI=1S/C12H17N5O/c1-2-3-8-14-16-12(18)11-6-4-10(5-7-11)9-15-17-13/h4-7,14H,2-3,8-9H2,1H3,(H,16,18)
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n/an/a 150n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239955
PNG
(CHEMBL4060150)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1 |r|
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n/an/a 159n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163619
PNG
(UF010)
Show SMILES CCCCNNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C11H15BrN2O/c1-2-3-8-13-14-11(15)9-4-6-10(12)7-5-9/h4-7,13H,2-3,8H2,1H3,(H,14,15)
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n/an/a 190n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
HDAC1/NCOR2


(Homo sapiens (Human))
BDBM163626
PNG
(SR-3302)
Show SMILES CCCCNNC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C15H24N2O/c1-5-6-11-16-17-14(18)12-7-9-13(10-8-12)15(2,3)4/h7-10,16H,5-6,11H2,1-4H3,(H,17,18)
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n/an/a 190n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1


(Homo sapiens (Human))
BDBM50055505
PNG
(CHEMBL3326265)
Show SMILES CC(C)Cn1c2nc(Cc3cccc4ccccc34)c(CCCCCO)nc2c(=O)n(C)c1=O
Show InChI InChI=1S/C27H32N4O3/c1-18(2)17-31-25-24(26(33)30(3)27(31)34)28-22(14-5-4-8-15-32)23(29-25)16-20-12-9-11-19-10-6-7-13-21(19)20/h6-7,9-13,18,32H,4-5,8,14-17H2,1-3H3
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n/an/a 192n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 ...


J Med Chem 57: 7317-24 (2014)


Article DOI: 10.1021/jm500640x
BindingDB Entry DOI: 10.7270/Q2F76F6D
More data for this
Ligand-Target Pair
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163628
PNG
(SR-3212)
Show SMILES CCCNNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C10H13BrN2O/c1-2-7-12-13-10(14)8-3-5-9(11)6-4-8/h3-6,12H,2,7H2,1H3,(H,13,14)
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n/an/a 220n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
HDAC1/NCOR2


(Homo sapiens (Human))
BDBM163624
PNG
(SR-3208)
Show SMILES CCCCNNC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C13H21N3O/c1-4-5-10-14-15-13(17)11-6-8-12(9-7-11)16(2)3/h6-9,14H,4-5,10H2,1-3H3,(H,15,17)
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n/an/a 230n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239949
PNG
(CHEMBL4098541)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r|
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n/an/a 257n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
HDAC1/NCOR2


(Homo sapiens (Human))
BDBM163627
PNG
(SR-3459)
Show SMILES CCCCNNC(=O)c1ccc(C[N-][N+]#N)cc1
Show InChI InChI=1S/C12H17N5O/c1-2-3-8-14-16-12(18)11-6-4-10(5-7-11)9-15-17-13/h4-7,14H,2-3,8-9H2,1H3,(H,16,18)
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UniChem
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50239960
PNG
(CHEMBL4090820)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(C)C |r|
PDB
MMDB

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n/an/a 356n/an/an/an/an/an/a



Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States.

Curated by ChEMBL




J Med Chem 60: 5816-5825 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00514
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 400n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HDAC3/NCOR2


(Homo sapiens (Human))
BDBM163623
PNG
(SR-3206)
Show SMILES CCCCNNC(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C12H18N2O2/c1-3-4-9-13-14-12(15)10-5-7-11(16-2)8-6-10/h5-8,13H,3-4,9H2,1-2H3,(H,14,15)
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n/an/a 430n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
HDAC1/NCOR2


(Homo sapiens (Human))
BDBM163619
PNG
(UF010)
Show SMILES CCCCNNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C11H15BrN2O/c1-2-3-8-13-14-11(15)9-4-6-10(12)7-5-9/h4-7,13H,2-3,8H2,1H3,(H,14,15)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 460n/an/an/an/an/an/a



University of Florida College of Medicine; Northwest Agriculture and Forestry University



Assay Description
Purified HDAC1, HDAC2, and HDAC3 (in complex with the deacetylase activation domain of the human NCOR2 (amino acids 395498)) were obtained from BPS ...


Chem Biol 22: 273-84 (2015)


Article DOI: 10.1016/j.chembiol.2014.12.015
BindingDB Entry DOI: 10.7270/Q2TX3D48
More data for this
Ligand-Target Pair
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