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12 similar compounds to monomer 50192449

Compile data set for download or QSAR
Wt: 744.4
BDBM11939
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Wt: 664.4
BDBM27089
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Wt: 427.2
BDBM31995
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Wt: 427.2
BDBM50013703
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Wt: 557.3
BDBM50192448
Wt: 740.3
BDBM50192451
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Wt: 626.0
BDBM50022832
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Wt: 335.4
BDBM50028620
Wt: 339.4
BDBM50133397
Wt: 477.5
BDBM50192454

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 11939,27089,31995,50013703,50192448,50192451,50022832,50028620,50133397,50192454   
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
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1S/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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0.770n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01144
BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1S/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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4.90n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01144
BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1S/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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8.90n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01144
BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1S/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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53n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01144
BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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67.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 407-16 (2004)


Article DOI: 10.1124/jpet.103.064907
BindingDB Entry DOI: 10.7270/Q2SQ8XZR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1S/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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81n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01144
BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192454
PNG
(CHEMBL3911264)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
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129n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022832
PNG
(RAFOXANIDE | Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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452n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 407-16 (2004)


Article DOI: 10.1124/jpet.103.064907
BindingDB Entry DOI: 10.7270/Q2SQ8XZR
More data for this
Ligand-Target Pair
Cholecystokinin


(RAT)
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche & Co., Ltd.

Curated by PDSP Ki Database




J Neurosci 4: 1021-33 (1984)


BindingDB Entry DOI: 10.7270/Q2P55M0W
More data for this
Ligand-Target Pair
Ketopantoate reductase


(Escherichia coli (strain K12))
BDBM50192448
PNG
([(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6?,8-,9-,10-,11-,14-,15?/m1/s1
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n/an/an/a 6.30E+6n/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli KPR


J Med Chem 49: 4992-5000 (2006)


Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 1


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 260n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human Hsc70 by isothermal calorimetry assay


J Med Chem 53: 7280-6 (2010)


Article DOI: 10.1021/jm100342z
BindingDB Entry DOI: 10.7270/Q25X2956
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat shock cognate 71 kDa protein


(Bos taurus)
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 110n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to bovine Hsc70 by filter binding assay


J Med Chem 53: 7280-6 (2010)


Article DOI: 10.1021/jm100342z
BindingDB Entry DOI: 10.7270/Q25X2956
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay


J Med Chem 53: 2472-81 (2010)


Article DOI: 10.1021/jm901621h
BindingDB Entry DOI: 10.7270/Q2DN4565
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.20E+5n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.025
BindingDB Entry DOI: 10.7270/Q24J0DR6
More data for this
Ligand-Target Pair
HPr kinase


(Bacillus subtilis)
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 4.30E+6n/an/an/an/a



Université Louis Pasteur de Strasbourg

Curated by ChEMBL


Assay Description
Inhibition of histidine containing protein in kinase assay


J Med Chem 47: 2264-75 (2004)


Article DOI: 10.1021/jm021043o
BindingDB Entry DOI: 10.7270/Q2JD4W8K
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50028620
PNG
(CHEMBL3342516)
Show SMILES CN(C(=O)c1ccc(s1)-c1ccc(C)c(C)c1)c1ccc(C)cc1
Show InChI InChI=1S/C21H21NOS/c1-14-5-9-18(10-6-14)22(4)21(23)20-12-11-19(24-20)17-8-7-15(2)16(3)13-17/h5-13H,1-4H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay


Eur J Med Chem 87: 203-19 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.061
BindingDB Entry DOI: 10.7270/Q2F1919V
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50028620
PNG
(CHEMBL3342516)
Show SMILES CN(C(=O)c1ccc(s1)-c1ccc(C)c(C)c1)c1ccc(C)cc1
Show InChI InChI=1S/C21H21NOS/c1-14-5-9-18(10-6-14)22(4)21(23)20-12-11-19(24-20)17-8-7-15(2)16(3)13-17/h5-13H,1-4H3
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n/an/a 33n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay


Eur J Med Chem 87: 203-19 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.061
BindingDB Entry DOI: 10.7270/Q2F1919V
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022832
PNG
(RAFOXANIDE | Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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n/an/a 340n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens (Human))
BDBM50013703
PNG
((ADP)[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetra...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
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n/an/a 280n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketopantoate reductase


(Escherichia coli (strain K12))
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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n/an/an/a 5.80E+3n/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli KPR


J Med Chem 49: 4992-5000 (2006)


Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 500n/an/an/an/a7.423



Vernalis (R&D) Ltd.



Assay Description
A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...


J Med Chem 52: 1510-3 (2009)


Article DOI: 10.1021/jm801627a
BindingDB Entry DOI: 10.7270/Q29S1PDC
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 500n/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
All experiments were performed on a Biacore T100 at 25 deg C with a flow rate of 30 uL per minute. Double His-tagged HSP70 was immobilised on the sur...


J Med Chem 52: 1510-3 (2009)


Article DOI: 10.1021/jm801627a
BindingDB Entry DOI: 10.7270/Q29S1PDC
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 11939,27089,31995,50013703,50192448,50192451,50022832,50028620,50133397,50192454
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Cytochrome P450 Reductase (CPR)

(Homo sapiens (Human))
BDBM11939
JPEG
(NADP+ | beta-nicotinamide adenine dinucleotide pho...)
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-8.293.70-12.06.11725



University of Leicester





Biochemistry 45: 1421-34 (2006)

Cytochrome P450 Reductase (CPR)

(Homo sapiens (Human))
BDBM11939
JPEG
(NADP+ | beta-nicotinamide adenine dinucleotide pho...)
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-9.587.28-17.07.26725



University of Leicester





Biochemistry 45: 1421-34 (2006)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
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-6.4510.9-17.34.95810



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
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-6.5211.4-18.04.95815



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
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-6.4711.0-17.54.90816



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
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-6.2610.8-17.14.67820



University College London





J Mol Biol 392: 923-36 (2009)