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19 similar compounds to monomer 50219727

Compile data set for download or QSAR
Wt: 564.7
BDBM50219732
Wt: 564.7
BDBM50219734
Wt: 620.8
BDBM50219733
Wt: 548.7
BDBM50232478
Purchase
Wt: 294.3
BDBM50149294
Wt: 283.2
BDBM50149291
Wt: 372.4
BDBM50149295
Wt: 297.3
BDBM50149289
Wt: 434.5
BDBM50219728
Wt: 474.1
BDBM50232476
Wt: 397.8
BDBM50241418
Wt: 558.6
BDBM50250654
Wt: 570.6
BDBM50250656
Wt: 395.4
BDBM50251754
Wt: 372.4
BDBM50251753
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 50219732,50219734,50219733,50232478,50149294,50149291,50149295,50149289,50219728,50232476,50241418,50250654,50250656,50251754,50251753   
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
Oxytocin receptor


(HEK293)
BDBM50219728
PNG
(CHEMBL31986)
Show SMILES Cc1nc(sc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C23H22N4O3S/c1-15-20(31-21(25-15)16-6-10-24-11-7-16)22(28)26-12-8-18(9-13-26)27-19-5-3-2-4-17(19)14-30-23(27)29/h2-7,10-11,18H,8-9,12-14H2,1H3
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Ability to displace [3H]oxytocin from human OT receptor (hOT)


Bioorg Med Chem Lett 12: 1399-404 (2002)


Article DOI: 10.1016/s0960-894x(02)00159-2
BindingDB Entry DOI: 10.7270/Q2HT2RH4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50251754
PNG
(CHEMBL4074899)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1cc2c(ccc3ccccc23)oc1=O
Show InChI InChI=1S/C23H13N3O2S/c24-12-18-16(21-6-3-9-29-21)11-19(26-22(18)25)17-10-15-14-5-2-1-4-13(14)7-8-20(15)28-23(17)27/h1-11H,(H2,25,26)
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n/an/a 1.93E+4n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of human PIM1 measured after 5 mins by ELISA relative to control


Eur J Med Chem 134: 357-365 (2017)

More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a 1.62E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 2


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 3


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a 501n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149289
PNG
(CHEMBL3770497)
Show SMILES CCOc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C14H19NO6/c1-3-21-12-10(6-9(2)8-15-12)4-5-14(20,13(18)19)7-11(16)17/h6,8,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
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n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a 1.58E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/m1/s1
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n/an/a 316n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50149295
PNG
(CHEMBL3769682)
Show SMILES Cc1c(nc2ccc(cn12)-n1ccc(OCc2ccccn2)cc1=O)C1CC1
Show InChI InChI=1S/C22H20N4O2/c1-15-22(16-5-6-16)24-20-8-7-18(13-26(15)20)25-11-9-19(12-21(25)27)28-14-17-4-2-3-10-23-17/h2-4,7-13,16H,5-6,14H2,1H3
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 59: 1116-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01704
BindingDB Entry DOI: 10.7270/Q2V40X2T
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50149295
PNG
(CHEMBL3769682)
Show SMILES Cc1c(nc2ccc(cn12)-n1ccc(OCc2ccccn2)cc1=O)C1CC1
Show InChI InChI=1S/C22H20N4O2/c1-15-22(16-5-6-16)24-20-8-7-18(13-26(15)20)25-11-9-19(12-21(25)27)28-14-17-4-2-3-10-23-17/h2-4,7-13,16H,5-6,14H2,1H3
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n/an/a 240n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 59: 1116-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01704
BindingDB Entry DOI: 10.7270/Q2V40X2T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSK3beta Z'-LYTE kinase assay kit method


J Med Chem 53: 8534-45 (2010)


Article DOI: 10.1021/jm100941j
BindingDB Entry DOI: 10.7270/Q2DB8230
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50219732
PNG
(3-[2-(Azacycloundec-6-en-1-yl)-ethyl]-5H-pyrido[4,...)
Show SMILES O[C@@]12CC\C=C/CCCCN3CCC(C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4CCC(=O)CCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25-,30?,34+,35-,36-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSKbeta


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50219733
PNG
(9-N-ethyl-8-ethoxy-manzamine A | CHEMBL403562)
Show SMILES CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC\C=C/CCCCN6CCC4[C@]4(C[C@@H]7\C=C/CCCCN7[C@@H]54)C6)c3n(CC)c12
Show InChI InChI=1S/C40H52N4O2/c1-3-43-36-30(17-15-18-34(36)46-4-2)31-19-22-41-35(37(31)43)32-27-40(45)21-12-8-5-6-9-13-23-42-25-20-33(32)39(28-42)26-29-16-11-7-10-14-24-44(29)38(39)40/h5,8,11,15-19,22,27,29,33,38,45H,3-4,6-7,9-10,12-14,20-21,23-26,28H2,1-2H3/b8-5-,16-11-/t29-,33?,38+,39-,40-/m0/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSKbeta


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSKbeta


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50219734
PNG
(6-hydroxymanzamine A | CHEMBL252672)
Show SMILES Oc1ccc2[nH]c3c(nccc3c2c1)C1=C[C@@]2(O)CC\C=C/CCCCN3CCC1[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30?,34+,35-,36-/m0/s1
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n/an/a 1.66E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSKbeta


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human microsomal ACAT2 overexpressed in CHO cells using [14C]oleoyl-CoA as substrate assessed as formation of cholester...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human microsomal ACAT1 overexpressed in CHO cells using [14C]oleoyl-CoA as substrate assessed as formation of cholester...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of microsomal ACAT in human MDM using [14C]oleoyl-CoA as substrate assessed as formation of cholesteryl [14C]-oleate after...


Bioorg Med Chem 21: 3831-8 (2013)


Article DOI: 10.1016/j.bmc.2013.04.025
BindingDB Entry DOI: 10.7270/Q2PV6MR1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSK3-beta by ELISA


Bioorg Med Chem 17: 6032-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.054
BindingDB Entry DOI: 10.7270/Q2N87BQG
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta


Bioorg Med Chem 16: 6702-6 (2008)


Article DOI: 10.1016/j.bmc.2008.05.079
BindingDB Entry DOI: 10.7270/Q2MP545W
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


J Nat Prod 71: 1218-21 (2008)


Article DOI: 10.1021/np800163u
BindingDB Entry DOI: 10.7270/Q2GX4CGM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha


J Nat Prod 71: 1218-21 (2008)


Article DOI: 10.1021/np800163u
BindingDB Entry DOI: 10.7270/Q2GX4CGM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Non-ATP competitive inhibition of GSK3beta


Bioorg Med Chem Lett 22: 7232-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.043
BindingDB Entry DOI: 10.7270/Q2KD2034
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p35


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50232476
PNG
(CHEMBL4071100)
Show SMILES [Na+].[Na+].NC(=S)N\N=C(\c1cccc(Br)c1)c1cccc(OP([O-])([O-])=O)c1
Show InChI InChI=1S/C14H13BrN3O4PS.2Na/c15-11-5-1-3-9(7-11)13(17-18-14(16)24)10-4-2-6-12(8-10)22-23(19,20)21;;/h1-8H,(H3,16,18,24)(H2,19,20,21);;/q;2*+1/p-2/b17-13-;;
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n/an/a>1.00E+4n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval ...


Bioorg Med Chem Lett 27: 1304-1310 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.039
BindingDB Entry DOI: 10.7270/Q23B62C1
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50241418
PNG
(CHEMBL4063030)
Show SMILES Cl.CN(C\C=C\c1ccccc1C(F)(F)F)Cc1ccc2CCCOc2c1
Show InChI InChI=1S/C21H22F3NO.ClH/c1-25(15-16-10-11-18-8-5-13-26-20(18)14-16)12-4-7-17-6-2-3-9-19(17)21(22,23)24;/h2-4,6-7,9-11,14H,5,8,12-13,15H2,1H3;1H/b7-4+;
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n/an/a 464n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.


J Med Chem 60: 8145-8159 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00949
BindingDB Entry DOI: 10.7270/Q2445PNX
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250654
PNG
(CHEMBL4082867)
Show SMILES NS(=O)(=O)c1ccc(Oc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1
Show InChI InChI=1S/C28H22N4O5S2/c29-39(35,36)22-13-11-21(12-14-22)37-26-24(20-8-4-7-19(15-20)17-5-2-1-3-6-17)31-32(25(26)18-9-10-18)28-30-23(16-38-28)27(33)34/h1-8,11-16,18H,9-10H2,(H,33,34)(H2,29,35,36)
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n/an/a 110n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin ba...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/a 32n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin ba...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50250654
PNG
(CHEMBL4082867)
Show SMILES NS(=O)(=O)c1ccc(Oc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1
Show InChI InChI=1S/C28H22N4O5S2/c29-39(35,36)22-13-11-21(12-14-22)37-26-24(20-8-4-7-19(15-20)17-5-2-1-3-6-17)31-32(25(26)18-9-10-18)28-30-23(16-38-28)27(33)34/h1-8,11-16,18H,9-10H2,(H,33,34)(H2,29,35,36)
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n/an/a 2.66E+4n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NA...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/a 2.98E+4n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NA...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/a 27n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/an/an/a 170n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift a...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/a 32n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescen...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250656
PNG
(CHEMBL4081890)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2cccc(c2)-c2ccccc2)-c2nc(cs2)C(O)=O)cc1
Show InChI InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
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n/an/an/a 0.110n/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase B (LDHB)


(Homo sapiens (Human))
BDBM50250654
PNG
(CHEMBL4082867)
Show SMILES NS(=O)(=O)c1ccc(Oc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1
Show InChI InChI=1S/C28H22N4O5S2/c29-39(35,36)22-13-11-21(12-14-22)37-26-24(20-8-4-7-19(15-20)17-5-2-1-3-6-17)31-32(25(26)18-9-10-18)28-30-23(16-38-28)27(33)34/h1-8,11-16,18H,9-10H2,(H,33,34)(H2,29,35,36)
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n/an/a 119n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50250654
PNG
(CHEMBL4082867)
Show SMILES NS(=O)(=O)c1ccc(Oc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1
Show InChI InChI=1S/C28H22N4O5S2/c29-39(35,36)22-13-11-21(12-14-22)37-26-24(20-8-4-7-19(15-20)17-5-2-1-3-6-17)31-32(25(26)18-9-10-18)28-30-23(16-38-28)27(33)34/h1-8,11-16,18H,9-10H2,(H,33,34)(H2,29,35,36)
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n/an/a 110n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescen...


J Med Chem 60: 9184-9204 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50251753
PNG
(CHEMBL4095080)
Show SMILES O=c1[nH]c(cc(-c2cccc3ccccc23)c1C#N)-c1ccc2ccccc2c1
Show InChI InChI=1S/C26H16N2O/c27-16-24-23(22-11-5-9-18-7-3-4-10-21(18)22)15-25(28-26(24)29)20-13-12-17-6-1-2-8-19(17)14-20/h1-15H,(H,28,29)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of human PIM1 measured after 5 mins by ELISA relative to control


Eur J Med Chem 134: 357-365 (2017)

More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149289
PNG
(CHEMBL3770497)
Show SMILES CCOc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C14H19NO6/c1-3-21-12-10(6-9(2)8-15-12)4-5-14(20,13(18)19)7-11(16)17/h6,8,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
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n/an/a 190n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01752
BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair