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Compile Data Set for Download or QSAR

Found 281 hits with Last Name = 'hixon' and Initial = 'ms'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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0.0210n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 mins by activity based 100 fold dilution assay


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50327046
PNG
(1-(2-fluoro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin...)
Show SMILES Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
Show InChI InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
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0.0240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 mins by activity based 100 fold dilution assay


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50327046
PNG
(1-(2-fluoro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin...)
Show SMILES Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
Show InChI InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
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0.0440n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 mins by ligand displacement based enzyme-inhibitor dilution assay


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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0.120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 mins by ligand displacement based enzyme-inhibitor dilution assay


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Mus musculus)
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 10 mins by Global fit analysis


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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2.90n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 10 mins by Global fit analysis


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50327046
PNG
(1-(2-fluoro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin...)
Show SMILES Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
Show InChI InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
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4.60n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 10 mins by Global fit analysis


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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22n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 10 mins by Global fit analysis


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50327046
PNG
(1-(2-fluoro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin...)
Show SMILES Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
Show InChI InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
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23n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 in presence of ATP measured without preincubation by AlphaScreen analysis


Bioorg Med Chem 19: 5342-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.002
BindingDB Entry DOI: 10.7270/Q21R6QW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50048521
PNG
(CHEMBL3309329)
Show SMILES ONCC12CC3CC(CC(C3)C1)C2 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9|
Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2
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460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain


Bioorg Med Chem 22: 3971-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.004
BindingDB Entry DOI: 10.7270/Q20P11P8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359284
PNG
(CHEMBL1928379)
Show SMILES CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C15H15N3O4/c1-10(19)22-12-4-2-11(3-5-12)9-21-15(20)18-14-6-7-17-8-13(14)16/h2-8H,9,16H2,1H3,(H,17,18,20)
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1.60E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359293
PNG
(CHEMBL1928397)
Show SMILES CC(C)OC(=O)CCC(=O)Nc1ccncc1N
Show InChI InChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16)
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3.20E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359287
PNG
(CHEMBL1928382)
Show SMILES CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-11(2)16(21)24-13-5-3-12(4-6-13)10-23-17(22)20-15-7-8-19-9-14(15)18/h3-9,11H,10,18H2,1-2H3,(H,19,20,22)
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3.90E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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4.70E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluoresce...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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5.60E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359285
PNG
(CHEMBL1928380)
Show SMILES CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C16H17N3O4/c1-2-15(20)23-12-5-3-11(4-6-12)10-22-16(21)19-14-7-8-18-9-13(14)17/h3-9H,2,10,17H2,1H3,(H,18,19,21)
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5.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019331
PNG
(CHEMBL3289430)
Show SMILES Cc1nn(C)cc1-c1cc[nH]n1
Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
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6.30E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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6.70E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain using 66-mer peptide by LC/MS assay


ACS Med Chem Lett 1: 268-272 (2010)


Article DOI: 10.1021/ml100074s
BindingDB Entry DOI: 10.7270/Q24X58XG
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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6.70E+3n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359289
PNG
(CHEMBL1928384)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
Show InChI InChI=1S/C19H21N3O4/c20-16-11-21-10-9-17(16)22-19(24)25-12-13-5-7-15(8-6-13)26-18(23)14-3-1-2-4-14/h5-11,14H,1-4,12,20H2,(H,21,22,24)
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6.80E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50048539
PNG
(CHEMBL3309328)
Show SMILES CS(=O)(=O)SCCCN
Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
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7.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin serotype A light chain


Bioorg Med Chem 22: 3971-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.004
BindingDB Entry DOI: 10.7270/Q20P11P8
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019333
PNG
(CHEMBL3289432)
Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1
Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
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7.90E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036202
PNG
(CHEMBL3358689)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClO3/c24-21-12-6-16(7-13-21)14-20(23(26)27)15-22(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,20H,1-5,14-15H2,(H,26,27)
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9.00E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359284
PNG
(CHEMBL1928379)
Show SMILES CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C15H15N3O4/c1-10(19)22-12-4-2-11(3-5-12)9-21-15(20)18-14-6-7-17-8-13(14)16/h2-8H,9,16H2,1H3,(H,17,18,20)
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1.09E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.20E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRE...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.20E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359286
PNG
(CHEMBL1928381)
Show SMILES CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-2-3-16(21)24-13-6-4-12(5-7-13)11-23-17(22)20-15-8-9-19-10-14(15)18/h4-10H,2-3,11,18H2,1H3,(H,19,20,22)
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1.21E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.30E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036201
PNG
(CHEMBL3358688)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Sc1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)
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1.40E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescen...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359286
PNG
(CHEMBL1928381)
Show SMILES CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-2-3-16(21)24-13-6-4-12(5-7-13)11-23-17(22)20-15-8-9-19-10-14(15)18/h4-10H,2-3,11,18H2,1H3,(H,19,20,22)
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1.44E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50036202
PNG
(CHEMBL3358689)
Show SMILES OC(=O)C(CC(=O)c1ccc(cc1)C1CCCCC1)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClO3/c24-21-12-6-16(7-13-21)14-20(23(26)27)15-22(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,20H,1-5,14-15H2,(H,26,27)
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2.00E+4n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET...


Bioorg Med Chem Lett 24: 5836-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.073
BindingDB Entry DOI: 10.7270/Q2C82BWB
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359285
PNG
(CHEMBL1928380)
Show SMILES CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C16H17N3O4/c1-2-15(20)23-12-5-3-11(4-6-12)10-22-16(21)19-14-7-8-18-9-13(14)17/h3-9H,2,10,17H2,1H3,(H,18,19,21)
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2.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019332
PNG
(CHEMBL3289431)
Show SMILES Cn1nccc1-c1cc[nH]n1
Show InChI InChI=1S/C7H8N4/c1-11-7(3-5-9-11)6-2-4-8-10-6/h2-5H,1H3,(H,8,10)
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2.50E+4n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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2.50E+4n/an/an/an/an/an/an/an/a



Departments of Chemistry and Immunology, and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Rd., La Jolla, CA, 92037, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50389606
PNG
(CHEMBL2069625)
Show SMILES Cc1oc(nc1COc1cccc(CO)c1)-c1ccccc1
Show InChI InChI=1S/C18H17NO3/c1-13-17(12-21-16-9-5-6-14(10-16)11-20)19-18(22-13)15-7-3-2-4-8-15/h2-10,20H,11-12H2,1H3
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2.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human unphosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mob...


ACS Med Chem Lett 3: 342-346 (2012)


Article DOI: 10.1021/ml3000403
BindingDB Entry DOI: 10.7270/Q2FN1782
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359294
PNG
(CHEMBL1928387)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H19N3O4/c22-18-13-23-11-10-19(18)24-21(26)27-14-16-6-8-17(9-7-16)28-20(25)12-15-4-2-1-3-5-15/h1-11,13H,12,14,22H2,(H,23,24,26)
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3.07E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359292
PNG
(CHEMBL1928393)
Show SMILES CC(=O)Nc1ccncc1N
Show InChI InChI=1S/C7H9N3O/c1-5(11)10-7-2-3-9-4-6(7)8/h2-4H,8H2,1H3,(H,9,10,11)
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3.25E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359289
PNG
(CHEMBL1928384)
Show SMILES Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
Show InChI InChI=1S/C19H21N3O4/c20-16-11-21-10-9-17(16)22-19(24)25-12-13-5-7-15(8-6-13)26-18(23)14-3-1-2-4-14/h5-11,14H,1-4,12,20H2,(H,21,22,24)
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3.72E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359288
PNG
(CHEMBL1928383)
Show SMILES CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C18H21N3O4/c1-12(2)9-17(22)25-14-5-3-13(4-6-14)11-24-18(23)21-16-7-8-20-10-15(16)19/h3-8,10,12H,9,11,19H2,1-2H3,(H,20,21,23)
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3.84E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50359287
PNG
(CHEMBL1928382)
Show SMILES CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C17H19N3O4/c1-11(2)16(21)24-13-5-3-12(4-6-13)10-23-17(22)20-15-7-8-19-9-14(15)18/h3-9,11H,10,18H2,1-2H3,(H,19,20,22)
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4.20E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50359288
PNG
(CHEMBL1928383)
Show SMILES CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
Show InChI InChI=1S/C18H21N3O4/c1-12(2)9-17(22)25-14-5-3-13(4-6-14)11-24-18(23)21-16-7-8-20-10-15(16)19/h3-8,10,12H,9,11,19H2,1-2H3,(H,20,21,23)
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5.54E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay


Bioorg Med Chem 19: 6203-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.019
BindingDB Entry DOI: 10.7270/Q25B02XJ
More data for this
Ligand-Target Pair
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