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13 similar compounds to monomer 50204613

Compile data set for download or QSAR
Wt: 517.0
BDBM50123582
Wt: 432.5
BDBM50123598
Wt: 308.4
BDBM50123616
Wt: 480.6
BDBM50123620
Wt: 343.4
BDBM50123581
Wt: 343.3
BDBM50123605
Wt: 162.1
BDBM50204609
Wt: 501.5
BDBM50204601
Wt: 485.5
BDBM50204603
Wt: 399.2
BDBM50204608
Wt: 688.3
BDBM50193512

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50123582,50123598,50123616,50123620,50123581,50123605,50204609,50204601,50204603,50204608,50193512   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50123598
PNG
(CHEMBL3622713)
Show SMILES COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O7/c1-22(13-28-4)10-16(20(26)29-5)23(2)8-6-15-21(27)31-17(14-7-9-30-12-14)11-24(15,3)18(23)19(22)25/h7,9,12,15-18H,6,8,10-11,13H2,1-5H3/t15-,16-,17-,18-,22+,23-,24-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 25: 4689-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.092
BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1)
BDBM50123605
PNG
(CHEMBL3143935)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2C1=NC(Nc1ccccc1)=NC2=O
Show InChI InChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-13,22-23H,6-7H2,(H,18,20,24)/t10-,11+,12+,13?/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50123605
PNG
(CHEMBL3143935)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2C1=NC(Nc1ccccc1)=NC2=O
Show InChI InChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-13,22-23H,6-7H2,(H,18,20,24)/t10-,11+,12+,13?/m0/s1
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700n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50123598
PNG
(CHEMBL3622713)
Show SMILES COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O7/c1-22(13-28-4)10-16(20(26)29-5)23(2)8-6-15-21(27)31-17(14-7-9-30-12-14)11-24(15,3)18(23)19(22)25/h7,9,12,15-18H,6,8,10-11,13H2,1-5H3/t15-,16-,17-,18-,22+,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 25: 4689-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.092
BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123598
PNG
(CHEMBL3622713)
Show SMILES COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O7/c1-22(13-28-4)10-16(20(26)29-5)23(2)8-6-15-21(27)31-17(14-7-9-30-12-14)11-24(15,3)18(23)19(22)25/h7,9,12,15-18H,6,8,10-11,13H2,1-5H3/t15-,16-,17-,18-,22+,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 25: 4689-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.092
BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123616
PNG
(CHEMBL3622719)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
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n/an/an/a 9n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00829
BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 331n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC10 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC11 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50204609
PNG
(CHEMBL3985941)
Show SMILES NC[C@H]1N[C@@H](CO)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4+,5-,6+/m1/s1
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n/an/a 1.40E+4n/an/an/an/a7.0n/a



National Cheng-Kung University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluoresc...


Eur J Med Chem 123: 14-20 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.025
BindingDB Entry DOI: 10.7270/Q2RB76KN
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50123581
PNG
(CHEMBL3622207)
Show SMILES C[C@@H](Oc1nc(cc2nscc12)-c1cnn(C)c1)[C@H]1CNC(=O)C1
Show InChI InChI=1S/C16H17N5O2S/c1-9(10-3-15(22)17-5-10)23-16-12-8-24-20-14(12)4-13(19-16)11-6-18-21(2)7-11/h4,6-10H,3,5H2,1-2H3,(H,17,22)/t9-,10-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mi...


Bioorg Med Chem Lett 25: 4642-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.037
BindingDB Entry DOI: 10.7270/Q2XD13HG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50123581
PNG
(CHEMBL3622207)
Show SMILES C[C@@H](Oc1nc(cc2nscc12)-c1cnn(C)c1)[C@H]1CNC(=O)C1
Show InChI InChI=1S/C16H17N5O2S/c1-9(10-3-15(22)17-5-10)23-16-12-8-24-20-14(12)4-13(19-16)11-6-18-21(2)7-11/h4,6-10H,3,5H2,1-2H3,(H,17,22)/t9-,10-/m1/s1
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n/an/a 247n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation...


Bioorg Med Chem Lett 25: 4642-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.037
BindingDB Entry DOI: 10.7270/Q2XD13HG
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50204609
PNG
(CHEMBL3985941)
Show SMILES NC[C@H]1N[C@@H](CO)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4+,5-,6+/m1/s1
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n/an/a 2.66E+5n/an/an/an/a4.6n/a



National Cheng-Kung University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 4.6 after 10 mins by fluore...


Eur J Med Chem 123: 14-20 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.025
BindingDB Entry DOI: 10.7270/Q2RB76KN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50193512
PNG
(CHEMBL3931628)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H46ClN5O3S/c1-44-34-19-10-7-16-30(34)38(31-22-21-27(39)26-35(31)48(44,46)47)42-24-11-3-2-4-20-36(45)40-23-12-13-25-41-37-28-14-5-8-17-32(28)43-33-18-9-6-15-29(33)37/h5,7-8,10,14,16-17,19,21-22,26,38,42H,2-4,6,9,11-13,15,18,20,23-25H2,1H3,(H,40,45)(H,41,43)
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n/an/a 3.60n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method


Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50193512
PNG
(CHEMBL3931628)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H46ClN5O3S/c1-44-34-19-10-7-16-30(34)38(31-22-21-27(39)26-35(31)48(44,46)47)42-24-11-3-2-4-20-36(45)40-23-12-13-25-41-37-28-14-5-8-17-32(28)43-33-18-9-6-15-29(33)37/h5,7-8,10,14,16-17,19,21-22,26,38,42H,2-4,6,9,11-13,15,18,20,23-25H2,1H3,(H,40,45)(H,41,43)
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n/an/a 156n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method


Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50123582
PNG
(CHEMBL422682 | N-(3-(4-(3-(7-chloroquinolin-4-ylam...)
Show SMILES Clc1ccc2c(NCCCN3CCN(CCCNC(=O)c4ccnc5ccccc45)CC3)ccnc2c1
Show InChI InChI=1S/C29H33ClN6O/c30-22-7-8-25-27(10-14-33-28(25)21-22)31-11-3-15-35-17-19-36(20-18-35)16-4-12-34-29(37)24-9-13-32-26-6-2-1-5-23(24)26/h1-2,5-10,13-14,21H,3-4,11-12,15-20H2,(H,31,33)(H,34,37)
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n/an/a 50.6n/an/an/an/an/an/a



Universit£ de Lille II

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-hematin formation


J Med Chem 46: 542-57 (2003)


Article DOI: 10.1021/jm020960r
BindingDB Entry DOI: 10.7270/Q27W6DDC
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50204601
PNG
(CHEMBL3891031)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CC[C@@H](O)[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O3/c1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28/h3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3/t16-,20+/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50204603
PNG
(CHEMBL3907951)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O2/c1-31-22-18(10-16(12-21(22)35-2)24(34)32-9-5-7-17(29)13-32)30-23(31)20-11-15-6-3-4-8-19(15)33(20)14-25(26,27)28/h3-4,6,8,10-12,17H,5,7,9,13-14,29H2,1-2H3/t17-/m1/s1
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n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50204601
PNG
(CHEMBL3891031)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CC[C@@H](O)[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O3/c1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28/h3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3/t16-,20+/m0/s1
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n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50204603
PNG
(CHEMBL3907951)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O2/c1-31-22-18(10-16(12-21(22)35-2)24(34)32-9-5-7-17(29)13-32)30-23(31)20-11-15-6-3-4-8-19(15)33(20)14-25(26,27)28/h3-4,6,8,10-12,17H,5,7,9,13-14,29H2,1-2H3/t17-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50204608
PNG
(CHEMBL3971115)
Show SMILES COc1cc(OC)cc(\C=C2/CC\C(=C/c3cccc(Br)c3)C2=O)c1
Show InChI InChI=1S/C21H19BrO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+
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n/an/a 35n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine...


Bioorg Med Chem 25: 166-174 (2017)


Article DOI: 10.1016/j.bmc.2016.10.022
BindingDB Entry DOI: 10.7270/Q2W37Z90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123616
PNG
(CHEMBL3622719)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
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n/an/an/an/a 30n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00829
BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50123598
PNG
(CHEMBL3622713)
Show SMILES COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O7/c1-22(13-28-4)10-16(20(26)29-5)23(2)8-6-15-21(27)31-17(14-7-9-30-12-14)11-24(15,3)18(23)19(22)25/h7,9,12,15-18H,6,8,10-11,13H2,1-5H3/t15-,16-,17-,18-,22+,23-,24-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 25: 4689-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.092
BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50123581
PNG
(CHEMBL3622207)
Show SMILES C[C@@H](Oc1nc(cc2nscc12)-c1cnn(C)c1)[C@H]1CNC(=O)C1
Show InChI InChI=1S/C16H17N5O2S/c1-9(10-3-15(22)17-5-10)23-16-12-8-24-20-14(12)4-13(19-16)11-6-18-21(2)7-11/h4,6-10H,3,5H2,1-2H3,(H,17,22)/t9-,10-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase (unknown origin) by enzymatic assay


Bioorg Med Chem Lett 25: 4642-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.037
BindingDB Entry DOI: 10.7270/Q2XD13HG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50123581
PNG
(CHEMBL3622207)
Show SMILES C[C@@H](Oc1nc(cc2nscc12)-c1cnn(C)c1)[C@H]1CNC(=O)C1
Show InChI InChI=1S/C16H17N5O2S/c1-9(10-3-15(22)17-5-10)23-16-12-8-24-20-14(12)4-13(19-16)11-6-18-21(2)7-11/h4,6-10H,3,5H2,1-2H3,(H,17,22)/t9-,10-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay


Bioorg Med Chem Lett 25: 4642-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.037
BindingDB Entry DOI: 10.7270/Q2XD13HG
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50123605
PNG
(CHEMBL3143935)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2C1=NC(Nc1ccccc1)=NC2=O
Show InChI InChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-13,22-23H,6-7H2,(H,18,20,24)/t10-,11+,12+,13?/m0/s1
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n/an/an/an/a 300n/an/an/an/a



Istituto di Genetica Biochimica ed Evoluzionistica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MCC binding to rat brain membranes


J Med Chem 31: 1496-500 (1988)


Article DOI: 10.1021/jm00403a004
BindingDB Entry DOI: 10.7270/Q2930TR7
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50123620
PNG
(CHEMBL3622729)
Show SMILES C\C=C1/NC(=O)c2csc(CNC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)n2
Show InChI InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/b7-5+,14-4-/t13-,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
More data for this
Ligand-Target Pair