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8 similar compounds to monomer 50040728

Compile data set for download or QSAR
Wt: 335.3
BDBM50054659
Wt: 430.5
BDBM50048853
Wt: 442.5
BDBM50048857
Wt: 512.7
BDBM50048859
Wt: 499.5
BDBM50048839
Wt: 322.3
BDBM50040720
Wt: 350.4
BDBM50040721
Wt: 449.4
BDBM50040733

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50054659,50048853,50048857,50048859,50048839,50040720,50040721,50040733   
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
GABA receptor alpha-6/beta-2/gamma-2 subunit


(RAT-Rattus norvegicus (Rat))
BDBM50054659
PNG
(8-(5-Cyclopropyl-[1,2,4]oxadiazol-3-yl)-4H,7H-5-ox...)
Show SMILES O=C1OCc2cccc-3c2N1Cc1c(ncn-31)-c1noc(n1)C1CC1
Show InChI InChI=1S/C17H13N5O3/c23-17-21-6-12-13(15-19-16(25-20-15)9-4-5-9)18-8-22(12)11-3-1-2-10(7-24-17)14(11)21/h1-3,8-9H,4-7H2
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>589n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-4513 from alpha6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes


J Med Chem 39: 4654-66 (1996)


Article DOI: 10.1021/jm960401i
BindingDB Entry DOI: 10.7270/Q20K27NN
More data for this
Ligand-Target Pair
Valosin containing protein, p97 subunit


(Homo sapiens (Human))
BDBM50040721
PNG
(CHEMBL3360644)
Show SMILES Cc1cc(nc(SCCc2ccc(cc2)C(O)=O)n1)-c1ccccc1
Show InChI InChI=1S/C20H18N2O2S/c1-14-13-18(16-5-3-2-4-6-16)22-20(21-14)25-12-11-15-7-9-17(10-8-15)19(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)
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n/an/a 2.05E+4n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for...


J Med Chem 57: 10443-54 (2014)


Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1S/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1S/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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n/an/a<100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin) by radiochemical assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50048839
PNG
(CHEMBL3319495)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cn2c1nc(cc2=O)N1CCOCC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C25H27F2N5O4/c1-16(28-20-12-18(26)11-19(27)13-20)21-10-17(25(34)31-4-8-36-9-5-31)15-32-23(33)14-22(29-24(21)32)30-2-6-35-7-3-30/h10-16,28H,2-9H2,1H3/t16-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay


Bioorg Med Chem Lett 24: 3928-35 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.040
BindingDB Entry DOI: 10.7270/Q2BZ67PH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048853
PNG
(CHEMBL3310327)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(NC[C@H](C)O)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-30(3)29-23)21-11-22(26-12-16(2)31)28-24(27-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,27,28)/t16-/m0/s1
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n/an/a 241n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) assessed as remaining activity


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048857
PNG
(CHEMBL3310324)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(nc(n1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C25H26N6O2/c1-17-11-19(13-20(12-17)32-3)24-21(16-30(2)29-24)22-14-23(31-7-9-33-10-8-31)28-25(27-22)18-5-4-6-26-15-18/h4-6,11-16H,7-10H2,1-3H3
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n/an/a 59n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) assessed as remaining activity


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreito...


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreito...


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50048859
PNG
(CHEMBL3310507)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
Show InChI InChI=1S/C24H40N4O4S2/c1-16(2)20-24(32)28-13-9-12-19(28)23(31)26-17-10-5-3-7-14-33-34-15-8-4-6-11-18(22(30)27-20)25-21(17)29/h16-20H,3-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t17-,18+,19+,20-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreito...


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1S/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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US Patent
n/an/a<100n/an/an/an/a7.0n/a



Merck Patent GmbH

US Patent


Assay Description
IRAK1 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712)) In this assay, IRAK-1 hydrolyses ATP and autophosphorylates.Measurement of IRA...


US Patent US10064861 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040733
PNG
(CHEMBL3353215 | US10064861, Compound 20)
Show SMILES Oc1ccc-2cc1Cn1c(NC(=O)c3cccc(Cn4nc-2ccc4=O)c3)nc2ccccc12
Show InChI InChI=1S/C26H19N5O3/c32-23-10-8-17-13-19(23)15-30-22-7-2-1-6-21(22)27-26(30)28-25(34)18-5-3-4-16(12-18)14-31-24(33)11-9-20(17)29-31/h1-13,32H,14-15H2,(H,27,28,34)
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n/an/a<100n/an/an/an/a7.0n/a



Merck Patent GmbH

US Patent


Assay Description
IRAK4 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712) IRAK4 hydrolyses ATP, autophosphorylates and phosphorylates a Serine/Threonine ...


US Patent US10064861 (2018)

More data for this
Ligand-Target Pair
Valosin containing protein, p97 subunit


(Homo sapiens (Human))
BDBM50040720
PNG
(CHEMBL3360645)
Show SMILES Cc1cc(nc(Sc2ccc(cc2)C(O)=O)n1)-c1ccccc1
Show InChI InChI=1S/C18H14N2O2S/c1-12-11-16(13-5-3-2-4-6-13)20-18(19-12)23-15-9-7-14(8-10-15)17(21)22/h2-11H,1H3,(H,21,22)
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Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for...


J Med Chem 57: 10443-54 (2014)


Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z
More data for this
Ligand-Target Pair