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19 similar compounds to monomer 50233415

Compile data set for download or QSAR
Wt: 521.2
BDBM50026193
Wt: 521.2
BDBM50026197
Wt: 640.3
BDBM50206817
Wt: 453.2
BDBM50028624
Wt: 331.7
BDBM50028595
Purchase
Wt: 331.7
BDBM50028596
Purchase
Wt: 373.2
BDBM50027446
Wt: 387.2
BDBM50027448
Wt: 387.2
BDBM50027455
Wt: 612.7
BDBM50233414
Wt: 402.1
BDBM50233403
Wt: 485.2
BDBM50233404
Wt: 536.5
BDBM50233392
Wt: 432.1
BDBM50233401
Wt: 484.2
BDBM50233402
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50026193,50026197,50206817,50028624,50028595,50028596,50027446,50027448,50027455,50233414,50233403,50233404,50233392,50233401,50233402   
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
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23+,24-,25-/m0/s1
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256n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK293 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23+,24-,25-/m0/s1
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269n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23+,24-,25-/m0/s1
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566n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Calmodulin-sensitive adenylate cyclase


(Bacillus anthracis)
BDBM50206817
PNG
((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-...)
Show SMILES CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
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980n/an/an/an/an/an/an/an/a



Ernst-Moritz-Arndt-University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay


Bioorg Med Chem Lett 20: 232-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.125
BindingDB Entry DOI: 10.7270/Q2CF9Q5V
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026197
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL10940...)
Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-7(17)5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against rat kidney Methionine adenosyltransferase II, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026197
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL10940...)
Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-7(17)5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of rat methionine adenosyltransferase, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026193
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL31428...)
Show SMILES CO[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against rat kidney Methionine adenosyltransferase II, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026193
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL31428...)
Show SMILES CO[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of rat methionine adenosyltransferase, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
Pyruvate kinase isozymes M1/M2


(Rattus norvegicus)
BDBM50028624
PNG
(CHEMBL17920 | CHEMBL3142978 | [6-(6-amino-9H-purin...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O10P2/c1-5-24-8-6(2-23-29(21,22)27-28(18,19)20)26-12(9(8)25-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
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1.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat muscle pyruvate kinase (PK-M)


J Med Chem 25: 1184-8 (1983)


Article DOI: 10.1021/jm00352a017
BindingDB Entry DOI: 10.7270/Q21N81PW
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50027448
PNG
(CHEMBL167355 | CHEMBL3143581 | Phosphoric acid mon...)
Show SMILES CC1(C)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H2,19,20,21)
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1.80E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase III


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50027448
PNG
(CHEMBL167355 | CHEMBL3143581 | Phosphoric acid mon...)
Show SMILES CC1(C)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H2,19,20,21)
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2.10E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase II isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Pyruvate kinase isozymes R/L


(Rattus norvegicus)
BDBM50028624
PNG
(CHEMBL17920 | CHEMBL3142978 | [6-(6-amino-9H-purin...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O10P2/c1-5-24-8-6(2-23-29(21,22)27-28(18,19)20)26-12(9(8)25-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
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2.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver pyruvate kinase (PK-L) at 3.6 mM


J Med Chem 25: 1184-8 (1983)


Article DOI: 10.1021/jm00352a017
BindingDB Entry DOI: 10.7270/Q21N81PW
More data for this
Ligand-Target Pair
Adenylate kinase 1


(Rattus norvegicus)
BDBM50027448
PNG
(CHEMBL167355 | CHEMBL3143581 | Phosphoric acid mon...)
Show SMILES CC1(C)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H2,19,20,21)
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2.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase M isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50027455
PNG
(CHEMBL3143592 | CHEMBL353011 | Phosphoric acid mon...)
Show SMILES CCC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-2-7-24-9-6(3-22-26(19,20)21)23-13(10(9)25-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13H,2-3H2,1H3,(H2,14,15,16)(H2,19,20,21)
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2.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase III


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50027446
PNG
(CHEMBL3143582 | CHEMBL355659 | Phosphoric acid mon...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O7P/c1-5-22-8-6(2-21-25(18,19)20)24-12(9(8)23-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H2,13,14,15)(H2,18,19,20)
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2.70E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase II isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50027455
PNG
(CHEMBL3143592 | CHEMBL353011 | Phosphoric acid mon...)
Show SMILES CCC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-2-7-24-9-6(3-22-26(19,20)21)23-13(10(9)25-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13H,2-3H2,1H3,(H2,14,15,16)(H2,19,20,21)
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2.70E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase II isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50027446
PNG
(CHEMBL3143582 | CHEMBL355659 | Phosphoric acid mon...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O7P/c1-5-22-8-6(2-21-25(18,19)20)24-12(9(8)23-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H2,13,14,15)(H2,18,19,20)
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2.90E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase III


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Adenylate kinase 1


(Rattus norvegicus)
BDBM50027446
PNG
(CHEMBL3143582 | CHEMBL355659 | Phosphoric acid mon...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O7P/c1-5-22-8-6(2-21-25(18,19)20)24-12(9(8)23-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H2,13,14,15)(H2,18,19,20)
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4.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase M isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Pyruvate kinase isozymes R/L


(Rattus norvegicus)
BDBM50028624
PNG
(CHEMBL17920 | CHEMBL3142978 | [6-(6-amino-9H-purin...)
Show SMILES CC1O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O10P2/c1-5-24-8-6(2-23-29(21,22)27-28(18,19)20)26-12(9(8)25-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
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4.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver pyruvate kinase (PK-L); (relative inhibitory potency)


J Med Chem 25: 1184-8 (1983)


Article DOI: 10.1021/jm00352a017
BindingDB Entry DOI: 10.7270/Q21N81PW
More data for this
Ligand-Target Pair
Adenylate kinase 1


(Rattus norvegicus)
BDBM50027455
PNG
(CHEMBL3143592 | CHEMBL353011 | Phosphoric acid mon...)
Show SMILES CCC1O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H18N5O7P/c1-2-7-24-9-6(3-22-26(19,20)21)23-13(10(9)25-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13H,2-3H2,1H3,(H2,14,15,16)(H2,19,20,21)
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6.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory constant with Rat adenylate kinase M isozyme


J Med Chem 25: 806-12 (1982)


Article DOI: 10.1021/jm00349a008
BindingDB Entry DOI: 10.7270/Q2765FWS
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233404
PNG
(CHEMBL4085350)
Show SMILES CC1(C)OB(OC1(C)C)c1ccccc1NC(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cn1
Show InChI InChI=1S/C24H23BF3N3O4/c1-22(2)23(3,4)35-25(34-22)17-7-5-6-8-18(17)31-21(32)19-11-10-16(14-29-19)33-20-12-9-15(13-30-20)24(26,27)28/h5-14H,1-4H3,(H,31,32)
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n/an/a 920n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50028596
PNG
(CHEMBL3338944)
Show SMILES Fc1cc(Cl)ccc1-c1nn2c(nnc2s1)-c1cccnc1
Show InChI InChI=1S/C14H7ClFN5S/c15-9-3-4-10(11(16)6-9)13-20-21-12(18-19-14(21)22-13)8-2-1-5-17-7-8/h1-7H
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n/an/a 3.74E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 22: 6163-73 (2014)


Article DOI: 10.1016/j.bmc.2014.08.026
BindingDB Entry DOI: 10.7270/Q2JQ12M3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50028595
PNG
(CHEMBL3338945)
Show SMILES Fc1ccc(cc1Cl)-c1nn2c(nnc2s1)-c1cccnc1
Show InChI InChI=1S/C14H7ClFN5S/c15-10-6-8(3-4-11(10)16)13-20-21-12(18-19-14(21)22-13)9-2-1-5-17-7-9/h1-7H
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n/an/a 1.03E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 22: 6163-73 (2014)


Article DOI: 10.1016/j.bmc.2014.08.026
BindingDB Entry DOI: 10.7270/Q2JQ12M3
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233403
PNG
(CHEMBL4062547)
Show SMILES OB(O)c1ccccc1NC(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H14BF3N2O4/c21-19(22,23)13-7-10-17(24-11-13)29-14-8-5-12(6-9-14)18(26)25-16-4-2-1-3-15(16)20(27)28/h1-11,27-28H,(H,25,26)
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n/an/a 91n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233402
PNG
(CHEMBL4082697)
Show SMILES CC1(C)OB(OC1(C)C)c1ccccc1NC(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C25H24BF3N2O4/c1-23(2)24(3,4)35-26(34-23)19-7-5-6-8-20(19)31-22(32)16-9-12-18(13-10-16)33-21-14-11-17(15-30-21)25(27,28)29/h5-15H,1-4H3,(H,31,32)
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n/an/a 180n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O
Show InChI InChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+
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n/an/a 9n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O
Show InChI InChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233401
PNG
(CHEMBL4092488)
Show SMILES COc1ccc(B(O)O)c(NC(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)nc2)c1
Show InChI InChI=1S/C20H16BF3N2O5/c1-30-15-7-8-16(21(28)29)17(10-15)26-19(27)12-2-9-18(25-11-12)31-14-5-3-13(4-6-14)20(22,23)24/h2-11,28-29H,1H3,(H,26,27)
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n/an/a 59n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair