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25 similar compounds to monomer 50192240

Compile data set for download or QSAR
Wt: 469.4
BDBM50036643
Wt: 239.2
BDBM50079121
Purchase
Wt: 1096.3
BDBM50120956
Wt: 458.6
BDBM50089852
Wt: 468.4
BDBM50154760
Wt: 329.3
BDBM50187681
Wt: 588.6
BDBM50187686
Wt: 531.4
BDBM50187688
Wt: 289.3
BDBM50187682
Wt: 309.4
BDBM50187683
Wt: 493.6
BDBM50192249
Wt: 479.5
BDBM50192250
Wt: 498.5
BDBM50192242
Wt: 462.5
BDBM50192254
Wt: 547.5
BDBM50207358
Displayed 1 to 15 (of 25 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 50036643,50079121,50120956,50089852,50154760,50187681,50187686,50187688,50187682,50187683,50192249,50192250,50192242,50192254,50207358   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192254
PNG
(CHEMBL3967806)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccco1
Show InChI InChI=1S/C23H25F3N4OS/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
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1.40n/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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192242
PNG
(CHEMBL3922535)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C#N
Show InChI InChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/m1/s1
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1.40n/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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(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+/m1/s1
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3.60n/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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192250
PNG
(CHEMBL3895585)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1nccs1
Show InChI InChI=1S/C22H24F3N5S2/c1-29-18(19-26-8-12-31-19)27-28-20(29)32-11-2-9-30-10-7-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,8,12,17H,2,7,9-11,13-14H2,1H3/t17-,21-/m0/s1
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10n/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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192250
PNG
(CHEMBL3895585)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1nccs1
Show InChI InChI=1S/C22H24F3N5S2/c1-29-18(19-26-8-12-31-19)27-28-20(29)32-11-2-9-30-10-7-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,8,12,17H,2,7,9-11,13-14H2,1H3/t17-,21-/m0/s1
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468n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192254
PNG
(CHEMBL3967806)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccco1
Show InChI InChI=1S/C23H25F3N4OS/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
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479n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192242
PNG
(CHEMBL3922535)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C#N
Show InChI InChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/m1/s1
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692n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(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+/m1/s1
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1.62E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50187681
PNG
((+)-Reticuline | (S)-RETICULINE | (S)-Reticuline |...)
Show SMILES COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Show InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
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n/an/a 3.01E+5n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellm...


Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50187682
PNG
(CHEMBL3827670)
Show SMILES COc1cc2CCNC3CC4(CCC(O)CC4)c(c23)c1O
Show InChI InChI=1S/C17H23NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h8,11-12,18-20H,2-7,9H2,1H3
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n/an/a 2.88E+5n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by...


Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50187683
PNG
(CHEMBL1186488)
Show SMILES COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
Show InChI InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3
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n/an/a 1.93E+4n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by...


Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50187681
PNG
((+)-Reticuline | (S)-RETICULINE | (S)-Reticuline |...)
Show SMILES COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Show InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by...


Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Autotaxin (mATX)


(Mus musculus)
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 224n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse ATX using lysophosphatidylcholine as substrate by choline release assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187688
PNG
(CHEMBL3828650)
Show SMILES NS(=O)(=O)c1ccc(cc1F)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F4N3O6S/c23-18-7-14(3-6-19(18)36(27,32)33)20(30)28-8-15-10-29(11-16(15)9-28)21(31)34-12-13-1-4-17(5-2-13)35-22(24,25)26/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 0.0100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 131n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a>100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by ...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192242
PNG
(CHEMBL3922535)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C#N
Show InChI InChI=1S/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/m1/s1
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n/an/a>100n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192249
PNG
(CHEMBL3923578)
Show SMILES Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5S2/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(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+/m1/s1
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n/an/a 794n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


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
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50207358
PNG
(CHEMBL3914036)
Show SMILES CS(=O)(=O)N1CCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C24H24F3N7O3S/c1-38(36,37)34-10-3-5-20(35)33-11-8-15-12-17(6-7-19(15)33)31-23-30-14-18(24(25,26)27)21(32-23)29-13-16-4-2-9-28-22(16)34/h2,4,6-7,9,12,14H,3,5,8,10-11,13H2,1H3,(H2,29,30,31,32)
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n/an/a 30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells


Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50207358
PNG
(CHEMBL3914036)
Show SMILES CS(=O)(=O)N1CCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C24H24F3N7O3S/c1-38(36,37)34-10-3-5-20(35)33-11-8-15-12-17(6-7-19(15)33)31-23-30-14-18(24(25,26)27)21(32-23)29-13-16-4-2-9-28-22(16)34/h2,4,6-7,9,12,14H,3,5,8,10-11,13H2,1H3,(H2,29,30,31,32)
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n/an/a 27n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...


Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 300n/an/an/an/a8.525



GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


US Patent US9670204 (2017)


BindingDB Entry DOI: 10.7270/Q2W66HZS
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50154760
PNG
(CHEMBL3774449)
Show SMILES COc1ccc(c(Cc2c(C)c(CC(O)=O)c3ccncn23)c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O5S/c1-15-20(13-24(28)29)21-9-10-26-14-27(21)22(15)12-16-11-18(32-2)5-8-23(16)33(30,31)19-6-3-17(25)4-7-19/h3-11,14H,12-13H2,1-2H3,(H,28,29)
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n/an/a 5n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [35S]-GTPgammaS from CRTH2 receptor (unknown origin) expressed in CHOK1 cell membrane after 1 hr by liquid scintillation counter


Eur J Med Chem 113: 102-33 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.023
BindingDB Entry DOI: 10.7270/Q2K64KXM
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50154760
PNG
(CHEMBL3774449)
Show SMILES COc1ccc(c(Cc2c(C)c(CC(O)=O)c3ccncn23)c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O5S/c1-15-20(13-24(28)29)21-9-10-26-14-27(21)22(15)12-16-11-18(32-2)5-8-23(16)33(30,31)19-6-3-17(25)4-7-19/h3-11,14H,12-13H2,1-2H3,(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at CRTH2 receptor in human eosinophils by ESC assay


Eur J Med Chem 113: 102-33 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.023
BindingDB Entry DOI: 10.7270/Q2K64KXM
More data for this
Ligand-Target Pair
Solute carrier family 40 member 1


(Homo sapiens (Human))
BDBM50120956
PNG
(CHEMBL3621372)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC1=O)C(N)=O)c2)NC(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C53H69N13O7S3/c54-46(68)43-31-75-29-34-15-10-16-35(25-34)30-76-32-44(61-45(67)27-38(36-17-6-2-7-18-36)37-19-8-3-9-20-37)51(73)63-40(22-12-24-60-53(57)58)48(70)65-42(28-74)50(72)62-39(21-11-23-59-52(55)56)47(69)64-41(49(71)66-43)26-33-13-4-1-5-14-33/h1-10,13-20,25,38-44,74H,11-12,21-24,26-32H2,(H2,54,68)(H,61,67)(H,62,72)(H,63,73)(H,64,69)(H,65,70)(H,66,71)(H4,55,56,59)(H4,57,58,60)/t39-,40-,41-,42-,43-,44+/m0/s1
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n/an/an/an/a 335n/an/an/an/a



University of California at Los Angeles

Curated by ChEMBL


Assay Description
Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis


Bioorg Med Chem Lett 25: 4961-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.012
BindingDB Entry DOI: 10.7270/Q2CR5W6Z
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50089852
PNG
(CHEMBL3577615)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C
Show InChI InChI=1S/C25H46O7/c1-11-17-23(6,7)21-16(5)19(31-24(8,9)32-21)13(2)12-25(10,29)20(27)14(3)18(26)15(4)22(28)30-17/h13-21,26-27,29H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,25-/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based a...


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
BindingDB Entry DOI: 10.7270/Q2VT1TV5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50079121
PNG
(CHEMBL3416641)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccncc1
Show InChI InChI=1S/C14H9NO3/c16-10-1-2-11-12(8-10)18-13(14(11)17)7-9-3-5-15-6-4-9/h1-8,16H/b13-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's metho...


Eur J Med Chem 94: 195-210 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.055
BindingDB Entry DOI: 10.7270/Q2959K85
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50079121
PNG
(CHEMBL3416641)
Show SMILES Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccncc1
Show InChI InChI=1S/C14H9NO3/c16-10-1-2-11-12(8-10)18-13(14(11)17)7-9-3-5-15-6-4-9/h1-8,16H/b13-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method


Eur J Med Chem 94: 195-210 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.055
BindingDB Entry DOI: 10.7270/Q2959K85
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin)


J Med Chem 60: 1309-1324 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01270
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50036643
PNG
(CHEMBL3354780)
Show SMILES COC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(cnn3c12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method


Bioorg Med Chem Lett 24: 5478-83 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.010
BindingDB Entry DOI: 10.7270/Q29C7019
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Mus musculus)
BDBM50036643
PNG
(CHEMBL3354780)
Show SMILES COC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(cnn3c12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method


Bioorg Med Chem Lett 24: 5478-83 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.010
BindingDB Entry DOI: 10.7270/Q29C7019
More data for this
Ligand-Target Pair