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50 similar compounds to monomer 50150460

Compile data set for download or QSAR
Wt: 372.4
BDBM50150473
Wt: 631.8
BDBM50150463
Wt: 692.7
BDBM50150467
Wt: 588.7
BDBM50150468
Wt: 191.2
BDBM50150471
Wt: 218.2
BDBM50150472
Wt: 213.7
BDBM50146582
Wt: 151.2
BDBM50146583
Wt: 642.8
BDBM50146586
Wt: 604.7
BDBM50146587
Wt: 553.3
BDBM50146588
Wt: 686.9
BDBM50146590
Wt: 636.9
BDBM50146591
Wt: 275.3
BDBM50146599
Wt: 283.3
BDBM50146600
Displayed 1 to 15 (of 50 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50150473,50150463,50150467,50150468,50150471,50150472,50146582,50146583,50146586,50146587,50146588,50146590,50146591,50146599,50146600   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50146600
PNG
(CHEMBL3763914)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C16H13NO2S/c17-20(18,19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,17,18,19)
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0.220n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50146599
PNG
(CHEMBL3763192)
Show SMILES CC(C)c1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
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0.580n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50146600
PNG
(CHEMBL3763914)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C16H13NO2S/c17-20(18,19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,17,18,19)
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0.690n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50146599
PNG
(CHEMBL3763192)
Show SMILES CC(C)c1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
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0.980n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50146586
PNG
(CHEMBL3763740)
Show SMILES CN(C)c1ccc2C(=O)N(CCCCCCOc3ccc4C(CCC(=O)N5CCN(CC5)C5CCCCC5)CCCc4c3)C(=O)c2c1
Show InChI InChI=1S/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM50150471
PNG
(CHEMBL3770764)
Show SMILES OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1
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49n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed b...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50146599
PNG
(CHEMBL3763192)
Show SMILES CC(C)c1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
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146n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50146599
PNG
(CHEMBL3763192)
Show SMILES CC(C)c1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
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208n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM50150472
PNG
(CHEMBL3770736)
Show SMILES NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C10H22N2O3/c11-4-2-1-3-8-7(6-13)10(15)9(14)5-12-8/h7-10,12-15H,1-6,11H2/t7-,8+,9+,10-/m0/s1
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280n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed b...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50146600
PNG
(CHEMBL3763914)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C16H13NO2S/c17-20(18,19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,17,18,19)
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50150471
PNG
(CHEMBL3770764)
Show SMILES OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substra...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50150472
PNG
(CHEMBL3770736)
Show SMILES NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C10H22N2O3/c11-4-2-1-3-8-7(6-13)10(15)9(14)5-12-8/h7-10,12-15H,1-6,11H2/t7-,8+,9+,10-/m0/s1
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8.94E+3n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substra...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50146600
PNG
(CHEMBL3763914)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C16H13NO2S/c17-20(18,19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,17,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay


J Med Chem 59: 721-32 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01771
BindingDB Entry DOI: 10.7270/Q2K0764T
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50150471
PNG
(CHEMBL3770764)
Show SMILES OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant lysosomal alpha-galactosidase using 2,4-dinitrophenyl-alpha-D-galactopyranoside as substrate preincubated up to 5 min...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50150472
PNG
(CHEMBL3770736)
Show SMILES NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C10H22N2O3/c11-4-2-1-3-8-7(6-13)10(15)9(14)5-12-8/h7-10,12-15H,1-6,11H2/t7-,8+,9+,10-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant lysosomal alpha-galactosidase using 2,4-dinitrophenyl-alpha-D-galactopyranoside as substrate preincubated up to 5 min...


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50150473
PNG
(CHEMBL3769671)
Show SMILES Cc1cn(cn1)-c1ccc2Nc3nc(Cc4ccccc4)sc3CCc2c1
Show InChI InChI=1S/C22H20N4S/c1-15-13-26(14-23-15)18-8-9-19-17(12-18)7-10-20-22(24-19)25-21(27-20)11-16-5-3-2-4-6-16/h2-6,8-9,12-14,24H,7,10-11H2,1H3
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n/an/a 35n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production


Bioorg Med Chem Lett 26: 1498-502 (2016)


Article DOI: 10.1016/j.bmcl.2015.06.020
BindingDB Entry DOI: 10.7270/Q2CZ3910
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50150471
PNG
(CHEMBL3770764)
Show SMILES OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
Show InChI InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1
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n/an/a 2.42E+3n/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrate incubated for 96 hrs by fluorescence assay


Bioorg Med Chem Lett 26: 1438-42 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.059
BindingDB Entry DOI: 10.7270/Q2HQ41SR
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50150468
PNG
(CHEMBL3770167)
Show SMILES Cc1cccc(C2CCN(CC2)C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(CC2)N2CCCCC2)c1F
Show InChI InChI=1S/C34H45FN6O2/c1-23-7-6-8-29(31(23)35)26-9-15-41(16-10-26)34(43)37-30(21-25-19-24(2)32-27(20-25)22-36-38-32)33(42)40-17-11-28(12-18-40)39-13-4-3-5-14-39/h6-8,19-20,22,26,28,30H,3-5,9-18,21H2,1-2H3,(H,36,38)(H,37,43)/t30-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50150467
PNG
(CHEMBL3769892)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(cc2C(F)(F)F)C(F)(F)F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C35H42F6N6O2/c1-22-17-23(18-25-21-42-44-31(22)25)19-30(32(48)46-15-9-27(10-16-46)45-11-3-2-4-12-45)43-33(49)47-13-7-24(8-14-47)28-6-5-26(34(36,37)38)20-29(28)35(39,40)41/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,42,44)(H,43,49)/t30-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50150463
PNG
(CHEMBL3771371)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3cc2C#N)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C38H45N7O2/c1-26-19-27(20-32-25-40-42-36(26)32)21-35(37(46)44-17-11-33(12-18-44)43-13-5-2-6-14-43)41-38(47)45-15-9-28(10-16-45)34-23-30-8-4-3-7-29(30)22-31(34)24-39/h3-4,7-8,19-20,22-23,25,28,33,35H,2,5-6,9-18,21H2,1H3,(H,40,42)(H,41,47)/t35-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146591
PNG
(CHEMBL3763692)
Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C28H16ClF7N6O2/c29-20-6-5-17(12-18(20)27(31,32)33)40-26(44)39-16-3-1-2-14(10-16)22-13-38-24-23(37-8-9-42(22)24)41-25(43)15-4-7-21(30)19(11-15)28(34,35)36/h1-13H,(H,37,41,43)(H2,39,40,44)
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n/an/a 5.01E+3n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146590
PNG
(CHEMBL3765068)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C29H16ClF9N6O2/c30-21-5-4-19(12-20(21)29(37,38)39)43-26(47)42-18-3-1-2-14(10-18)22-13-41-24-23(40-6-7-45(22)24)44-25(46)15-8-16(27(31,32)33)11-17(9-15)28(34,35)36/h1-13H,(H,40,44,46)(H2,42,43,47)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146588
PNG
(CHEMBL3764145)
Show SMILES Fc1ccc(NC(=O)Nc2cccc(c2)-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c(F)c1
Show InChI InChI=1S/C26H16Cl2F2N6O2/c27-16-8-15(9-17(28)11-16)25(37)35-23-24-32-13-22(36(24)7-6-31-23)14-2-1-3-19(10-14)33-26(38)34-21-5-4-18(29)12-20(21)30/h1-13H,(H,31,35,37)(H2,33,34,38)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146587
PNG
(CHEMBL3764571)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)Nc1cccc(c1)-c1cnc2c(NC(=O)c3cc(Cl)cc(Cl)c3)nccn12
Show InChI InChI=1S/C27H15Cl3F3N5O2/c28-17-8-16(9-18(29)12-17)26(40)37-23-24-35-13-22(38(24)7-6-34-23)14-2-1-3-19(10-14)36-25(39)15-4-5-21(30)20(11-15)27(31,32)33/h1-13H,(H,36,39)(H,34,37,40)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146591
PNG
(CHEMBL3763692)
Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C28H16ClF7N6O2/c29-20-6-5-17(12-18(20)27(31,32)33)40-26(44)39-16-3-1-2-14(10-16)22-13-38-24-23(37-8-9-42(22)24)41-25(43)15-4-7-21(30)19(11-15)28(34,35)36/h1-13H,(H,37,41,43)(H2,39,40,44)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146590
PNG
(CHEMBL3765068)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C29H16ClF9N6O2/c30-21-5-4-19(12-20(21)29(37,38)39)43-26(47)42-18-3-1-2-14(10-18)22-13-41-24-23(40-6-7-45(22)24)44-25(46)15-8-16(27(31,32)33)11-17(9-15)28(34,35)36/h1-13H,(H,40,44,46)(H2,42,43,47)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146588
PNG
(CHEMBL3764145)
Show SMILES Fc1ccc(NC(=O)Nc2cccc(c2)-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c(F)c1
Show InChI InChI=1S/C26H16Cl2F2N6O2/c27-16-8-15(9-17(28)11-16)25(37)35-23-24-32-13-22(36(24)7-6-31-23)14-2-1-3-19(10-14)33-26(38)34-21-5-4-18(29)12-20(21)30/h1-13H,(H,31,35,37)(H2,33,34,38)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50146587
PNG
(CHEMBL3764571)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)Nc1cccc(c1)-c1cnc2c(NC(=O)c3cc(Cl)cc(Cl)c3)nccn12
Show InChI InChI=1S/C27H15Cl3F3N5O2/c28-17-8-16(9-18(29)12-17)26(40)37-23-24-35-13-22(38(24)7-6-34-23)14-2-1-3-19(10-14)36-25(39)15-4-5-21(30)20(11-15)27(31,32)33/h1-13H,(H,36,39)(H,34,37,40)
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n/an/a>1.25E+4n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...


Eur J Med Chem 108: 623-43 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.001
BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50150473
PNG
(CHEMBL3769671)
Show SMILES Cc1cn(cn1)-c1ccc2Nc3nc(Cc4ccccc4)sc3CCc2c1
Show InChI InChI=1S/C22H20N4S/c1-15-13-26(14-23-15)18-8-9-19-17(12-18)7-10-20-22(24-19)25-21(27-20)11-16-5-3-2-4-6-16/h2-6,8-9,12-14,24H,7,10-11H2,1H3
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n/an/a 700n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 26: 1498-502 (2016)


Article DOI: 10.1016/j.bmcl.2015.06.020
BindingDB Entry DOI: 10.7270/Q2CZ3910
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146582
PNG
(CHEMBL3764712)
Show SMILES Cl.NOCCC1Cc2ccccc2C1
Show InChI InChI=1S/C11H15NO.ClH/c12-13-6-5-9-7-10-3-1-2-4-11(10)8-9;/h1-4,9H,5-8,12H2;1H
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n/an/a 2.00E+4n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146583
PNG
(CHEMBL3764480)
Show SMILES NOCCCc1ccccc1
Show InChI InChI=1S/C9H13NO/c10-11-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
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n/an/a 8.20E+4n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair