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9 similar compounds to monomer 50068023

Compile data set for download or QSAR
Wt: 588.7
BDBM50280408
Wt: 548.7
BDBM23303
Purchase
Wt: 600.8
BDBM50050949
Wt: 541.9
BDBM50068015
Wt: 256.2
BDBM50068019
Wt: 507.5
BDBM50068001
Wt: 509.5
BDBM50068008
Wt: 404.4
BDBM50155673
Wt: 411.4
BDBM50155677

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50280408,23303,50050949,50068015,50068019,50068001,50068008,50155673,50155677   
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
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23303
PNG
(methyl (4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-tr...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O
Show InChI InChI=1/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24?,25?,26-,27+,29?,30+,31-/s2
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Glucose transporter


(Homo sapiens (Human))
BDBM50155673
PNG
(CHEMBL3780972)
Show SMILES COc1cc(F)ccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C22H21FN6O/c1-30-20-13-16(23)7-8-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in pr...


Bioorg Med Chem Lett 26: 1732-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.050
BindingDB Entry DOI: 10.7270/Q2639RM3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068001
PNG
(CHEMBL3400817)
Show SMILES O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O
Show InChI InChI=1/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24?,25?,26-/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by MK499 binding assay


Bioorg Med Chem Lett 25: 1831-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.044
BindingDB Entry DOI: 10.7270/Q2T43VS7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068008
PNG
(CHEMBL3400824)
Show SMILES O[C@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)CN2c3c1c(F)cnc3CCC2=O
Show InChI InChI=1/C26H28FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1,3,10,29,35H,2,4-9,11-14H2,(H,30,31,33)/t24?,25?,26-/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by MK499 binding assay


Bioorg Med Chem Lett 25: 1831-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.044
BindingDB Entry DOI: 10.7270/Q2T43VS7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068015
PNG
(CHEMBL3402184)
Show SMILES O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)c(Cl)nc3ccc2=O
Show InChI InChI=1/C26H25ClFN5O5/c27-22-20(28)19-21-15(31-22)2-4-18(35)33(21)12-26(19,36)11-25-7-5-24(6-8-25,13-38-25)29-9-14-1-3-16-23(30-14)32-17(34)10-37-16/h1-4,29,36H,5-13H2,(H,30,32,34)/t24?,25?,26-/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by MK499 binding assay


Bioorg Med Chem Lett 25: 1831-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.044
BindingDB Entry DOI: 10.7270/Q2T43VS7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068001
PNG
(CHEMBL3400817)
Show SMILES O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O
Show InChI InChI=1/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24?,25?,26-/s2
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n/an/a 1.74E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Patch express assay


Bioorg Med Chem Lett 25: 1831-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.044
BindingDB Entry DOI: 10.7270/Q2T43VS7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50068019
PNG
(CHEMBL3400170)
Show SMILES C(COc1ccc2OCOc2c1)Cc1ccccc1
Show InChI InChI=1S/C16H16O3/c1-2-5-13(6-3-1)7-4-10-17-14-8-9-15-16(11-14)19-12-18-15/h1-3,5-6,8-9,11H,4,7,10,12H2
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n/an/a 7.71E+4n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spect...


Bioorg Med Chem Lett 25: 1896-900 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.040
BindingDB Entry DOI: 10.7270/Q2PC3429
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50068019
PNG
(CHEMBL3400170)
Show SMILES C(COc1ccc2OCOc2c1)Cc1ccccc1
Show InChI InChI=1S/C16H16O3/c1-2-5-13(6-3-1)7-4-10-17-14-8-9-15-16(11-14)19-12-18-15/h1-3,5-6,8-9,11H,4,7,10,12H2
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n/an/a 7.29E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spect...


Bioorg Med Chem Lett 25: 1896-900 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.040
BindingDB Entry DOI: 10.7270/Q2PC3429
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068001
PNG
(CHEMBL3400817)
Show SMILES O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O
Show InChI InChI=1/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24?,25?,26-/s2
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n/an/a 1.74E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay


Bioorg Med Chem Lett 25: 2473-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.063
BindingDB Entry DOI: 10.7270/Q2NZ89BD
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50068001
PNG
(CHEMBL3400817)
Show SMILES O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O
Show InChI InChI=1/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24?,25?,26-/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of MK499 from human ERG


Bioorg Med Chem Lett 25: 2473-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.063
BindingDB Entry DOI: 10.7270/Q2NZ89BD
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280408
PNG
(CHEMBL3138233 | Sodium; (R)-7-[(3R,5S,7R,10S,12S,1...)
Show SMILES [Na+].C[C@H](CC(O)CC(O)CC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(C)(C)C)[C@]12C
Show InChI InChI=1S/C32H54O8.Na/c1-17(11-20(34)14-21(35)15-27(37)38)22-7-8-23-28-24(16-26(32(22,23)6)40-29(39)30(2,3)4)31(5)10-9-19(33)12-18(31)13-25(28)36;/h17-26,28,33-36H,7-16H2,1-6H3,(H,37,38);/q;+1/p-1/t17-,18+,19-,20?,21?,22-,23+,24+,25-,26+,28+,31+,32-;/m1./s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for Inhibition of rat hepatic microsomal HMG-CoA reductase.


Bioorg Med Chem Lett 2: 285-290 (1992)


Article DOI: 10.1016/S0960-894X(01)80201-8
BindingDB Entry DOI: 10.7270/Q24Q7TWB
More data for this
Ligand-Target Pair
Glucose transporter


(Homo sapiens (Human))
BDBM50155677
PNG
(CHEMBL3780765)
Show SMILES COc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H21N7O/c1-31-21-8-3-2-7-20(21)28-9-11-29(12-10-28)22-19-15-27-30(23(19)26-16-25-22)18-6-4-5-17(13-18)14-24/h2-8,13,15-16H,9-12H2,1H3
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n/an/a 33n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in pr...


Bioorg Med Chem Lett 26: 1732-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.050
BindingDB Entry DOI: 10.7270/Q2639RM3
More data for this
Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 3


(Homo sapiens (Human))
BDBM50155673
PNG
(CHEMBL3780972)
Show SMILES COc1cc(F)ccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C22H21FN6O/c1-30-20-13-16(23)7-8-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter...


Bioorg Med Chem Lett 26: 1732-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.050
BindingDB Entry DOI: 10.7270/Q2639RM3
More data for this
Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 2


(Homo sapiens (Human))
BDBM50155673
PNG
(CHEMBL3780972)
Show SMILES COc1cc(F)ccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C22H21FN6O/c1-30-20-13-16(23)7-8-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in pre...


Bioorg Med Chem Lett 26: 1732-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.050
BindingDB Entry DOI: 10.7270/Q2639RM3
More data for this
Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 3


(Homo sapiens (Human))
BDBM50155677
PNG
(CHEMBL3780765)
Show SMILES COc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H21N7O/c1-31-21-8-3-2-7-20(21)28-9-11-29(12-10-28)22-19-15-27-30(23(19)26-16-25-22)18-6-4-5-17(13-18)14-24/h2-8,13,15-16H,9-12H2,1H3
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n/an/a 350n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter...


Bioorg Med Chem Lett 26: 1732-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.050
BindingDB Entry DOI: 10.7270/Q2639RM3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050949
PNG
(3,3-Dimethyl-pentanedioic acid mono-((1S,3aS,5aR,5...)
Show SMILES CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C37H60O6/c1-22(2)23-12-17-37(31(41)42)19-18-35(8)24(30(23)37)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)43-29(40)21-32(3,4)20-28(38)39/h22-27,30H,10-21H2,1-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1
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n/an/a>1.67E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-RT


J Med Chem 39: 1016-7 (1996)


Article DOI: 10.1021/jm950922q
BindingDB Entry DOI: 10.7270/Q2PN94QV
More data for this
Ligand-Target Pair