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2 similar compounds to monomer 50238241

Compile data set for download or QSAR
Wt: 383.3
BDBM50238242
Wt: 494.3
BDBM50238240

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50238242,50238240   
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
Cholinesterase


(Equus caballus (Horse))
BDBM50238240
PNG
(CHEMBL4084371)
Show SMILES [Br-].CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc3OCOc3cc2C1=O
Show InChI InChI=1S/C26H24NO4.BrH/c1-16-5-3-4-6-19(16)13-27-8-7-18(23(14-27)17(2)28)9-21-10-20-11-24-25(31-15-30-24)12-22(20)26(21)29;/h3-8,11-12,14,21H,9-10,13,15H2,1-2H3;1H/q+1;/p-1
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n/an/a 1.62E+3n/an/an/an/an/an/a



VFP Therapies

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every mi...


J Med Chem 60: 5909-5926 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50238240
PNG
(CHEMBL4084371)
Show SMILES [Br-].CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc3OCOc3cc2C1=O
Show InChI InChI=1S/C26H24NO4.BrH/c1-16-5-3-4-6-19(16)13-27-8-7-18(23(14-27)17(2)28)9-21-10-20-11-24-25(31-15-30-24)12-22(20)26(21)29;/h3-8,11-12,14,21H,9-10,13,15H2,1-2H3;1H/q+1;/p-1
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n/an/a 60n/an/an/an/an/an/a



VFP Therapies

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured ...


J Med Chem 60: 5909-5926 (2017)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs by Alphascreen assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs in the presence of 50% Lewis rat plasm...


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP3 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Affinity towards cytoplasmic Thymidine kinase relative ot TdR; expressed as KM (TdR)/Ki


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP14 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive-noncompetitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP2 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair