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BDBM50099118 5-methyl-5-(4-phenoxyphenyl)barbituric acid::CHEMBL176467

SMILES: CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=RTBMLCLTYAPKIF-UHFFFAOYSA-N

Data: 3 KI  7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50099118   
Target
(Institution)
LigandTarget
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
Collagenase


(Homo sapiens (Human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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PubMed
52n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against matrix metalloprotease 9


Citation and Details
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-13 (MMP-13)


(Homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
PDB
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65n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against matrix metalloprotease 13


Citation and Details
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against matrix metalloprotease 2


Citation and Details
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a 81n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase-I, Matrix metalloproteinase-8


Citation and Details
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-13 (MMP-13)


(Homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a 65n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of collagenase-3, Matrix metalloproteinase-13


Citation and Details
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a 52n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Gelatinase B, matrix metalloproteinase-9


Citation and Details
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Stromelysin, matrix metalloproteinase-3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of matrilysin, Matrix metalloproteinase-7


Citation and Details
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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Article
PubMed
n/an/a 81n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Gelatinase A, matrix metalloproteinase-2


Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50099118
PNG
(5-methyl-5-(4-phenoxyphenyl)barbituric acid | CHEM...)
Show SMILES CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Citation and Details
More data for this
Ligand-Target Pair