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4 similar compounds to monomer 50004013

Compile data set for download or QSAR
Wt: 615.6
BDBM50202623
Wt: 572.6
BDBM50202631
Wt: 620.6
BDBM50202627
Wt: 426.5
BDBM50202646

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50202623,50202631,50202627,50202646   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50202623
PNG
(CHEMBL3942320)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccc(CN4CCN(C)CC4)cc3)c2c1
Show InChI InChI=1S/C33H31F2N5O3S/c1-39-13-15-40(16-14-39)21-22-3-5-23(6-4-22)27-11-12-36-30-9-7-24(17-28(27)30)25-18-31(33(43-2)37-20-25)38-44(41,42)32-10-8-26(34)19-29(32)35/h3-12,17-20,38H,13-16,21H2,1-2H3
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Article
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n/an/a 1.30n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50202627
PNG
(CHEMBL3924412)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccc(CN(CCO)CCO)cc3)c2c1
Show InChI InChI=1S/C32H30F2N4O5S/c1-43-32-30(37-44(41,42)31-9-7-25(33)18-28(31)34)17-24(19-36-32)23-6-8-29-27(16-23)26(10-11-35-29)22-4-2-21(3-5-22)20-38(12-14-39)13-15-40/h2-11,16-19,37,39-40H,12-15,20H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202646
PNG
(CHEMBL3889487)
Show SMILES O=C(CCC1CCOCC1)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C24H34N4O3/c29-22(2-1-18-4-11-31-12-5-18)27-9-6-24(7-10-27)13-21(24)15-26-23(30)28-16-19-3-8-25-14-20(19)17-28/h3,8,14,18,21H,1-2,4-7,9-13,15-17H2,(H,26,30)
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n/an/a 16n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta (DE3) cells using nicotinamide as substrate incuba...


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202646
PNG
(CHEMBL3889487)
Show SMILES O=C(CCC1CCOCC1)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C24H34N4O3/c29-22(2-1-18-4-11-31-12-5-18)27-9-6-24(7-10-27)13-21(24)15-26-23(30)28-16-19-3-8-25-14-20(19)17-28/h3,8,14,18,21H,1-2,4-7,9-13,15-17H2,(H,26,30)
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n/an/a 5.80n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50202646
PNG
(CHEMBL3889487)
Show SMILES O=C(CCC1CCOCC1)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C24H34N4O3/c29-22(2-1-18-4-11-31-12-5-18)27-9-6-24(7-10-27)13-21(24)15-26-23(30)28-16-19-3-8-25-14-20(19)17-28/h3,8,14,18,21H,1-2,4-7,9-13,15-17H2,(H,26,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50202631
PNG
(CHEMBL3911998)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nccc(-c3ccc(CN(C)CCO)cc3)c2c1
Show InChI InChI=1S/C31H29FN4O4S/c1-36(15-16-37)20-21-3-5-22(6-4-21)27-13-14-33-29-12-7-23(17-28(27)29)24-18-30(31(40-2)34-19-24)35-41(38,39)26-10-8-25(32)9-11-26/h3-14,17-19,35,37H,15-16,20H2,1-2H3
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n/an/a 4.80n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair