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3 similar compounds to monomer 50235300

Compile data set for download or QSAR
Wt: 217.2
BDBM50235298
Wt: 430.5
BDBM50235296
Wt: 337.3
BDBM50235297

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50235298,50235296,50235297   
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
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C22H34N6O3/c1-3-27(4-2)16-14-23-22(30)19-12-10-18(11-13-19)20-17-28(26-24-20)15-8-6-5-7-9-21(29)25-31/h10-13,17,31H,3-9,14-16H2,1-2H3,(H,23,30)(H,25,29)
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n/an/a 16n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C22H34N6O3/c1-3-27(4-2)16-14-23-22(30)19-12-10-18(11-13-19)20-17-28(26-24-20)15-8-6-5-7-9-21(29)25-31/h10-13,17,31H,3-9,14-16H2,1-2H3,(H,23,30)(H,25,29)
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n/an/a 3.80n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 5.86E+4n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-Mephentoin as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235298
PNG
(CHEMBL4074998)
Show SMILES N[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1
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n/an/a 2.51E+5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a...


ACS Med Chem Lett 8: 338-343 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 1.25E+4n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using in human liver microsomes using testosterone as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 7.90E+3n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 1.48E+5n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235298
PNG
(CHEMBL4074998)
Show SMILES N[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a...


ACS Med Chem Lett 8: 338-343 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50235297
PNG
(CHEMBL4101807)
Show SMILES CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
Show InChI InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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n/an/a 8.19E+4n/an/an/an/an/an/a



Global Blood Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using in human liver microsomes using midazolam as substrate after 5 to 15 mins


ACS Med Chem Lett 8: 321-326 (2017)

More data for this
Ligand-Target Pair