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Compile Data Set for Download or QSAR

Found 89 hits with Last Name = 'cho' and Initial = 'nc'   
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
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50134199
PNG
(CHEMBL3735057)
Show SMILES NCCCC[C@H](NC(=O)CNC(=O)Nc1ccc2n(Cc3c(Cl)cccc3Cl)cc(CN3CCCC3)c2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1/C51H56Cl2N8O4/c52-42-21-14-22-43(53)41(42)34-61-33-38(32-60-27-12-13-28-60)40-30-39(24-25-46(40)61)56-51(65)55-31-47(62)57-44(23-10-11-26-54)49(63)58-45(29-35-15-4-1-5-16-35)50(64)59-48(36-17-6-2-7-18-36)37-19-8-3-9-20-37/h1-9,14-22,24-25,30,33,44-45,48H,10-13,23,26-29,31-32,34,54H2,(H,57,62)(H,58,63)(H,59,64)(H2,55,56,65)/t44-,45+/s2
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627n/an/an/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Displacement of [3H]furoyl-LIGRL-NH2 from human protease-activated receptor 2 in NCTC-2544 cells


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50134200
PNG
(CHEMBL3735405)
Show SMILES NCC[C@H](NC(=O)CNC(=O)Nc1ccc2n(Cc3c(Cl)cccc3Cl)cc(CN3CCCC3)c2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1/C42H46Cl2N8O4/c43-34-14-9-15-35(44)33(34)27-52-26-29(25-51-20-7-8-21-51)32-23-31(16-17-38(32)52)48-42(56)46-24-39(53)49-36(18-19-45)40(54)50-37(22-28-10-3-1-4-11-28)41(55)47-30-12-5-2-6-13-30/h1-6,9-17,23,26,36-37H,7-8,18-22,24-25,27,45H2,(H,47,55)(H,49,53)(H,50,54)(H2,46,48,56)/t36-,37+/s2
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1.94E+3n/an/an/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Displacement of [3H]furoyl-LIGRL-NH2 from human protease-activated receptor 2 in NCTC-2544 cells


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 8n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Show InChI InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/s2
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n/an/a 9n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM152636
PNG
((2E)-1-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phe...)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-14-9-6-13(7-10-14)16(21)11-8-12-4-2-3-5-15(12)17(18,19)20/h2-11H,1H3/b11-8+
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n/an/a 16n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM152633
PNG
((2E)-3-(2-fluorophenyl)-1-(4-methoxyphenyl)prop-2-...)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccccc1F
Show InChI InChI=1S/C16H13FO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+
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n/an/a 56n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117994
PNG
(CHEMBL3613158)
Show SMILES Oc1ccc(cc1)C(=O)\C=C\c1ccccc1C(F)(F)F
Show InChI InChI=1S/C16H11F3O2/c17-16(18,19)14-4-2-1-3-11(14)7-10-15(21)12-5-8-13(20)9-6-12/h1-10,20H/b10-7+
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n/an/a 57n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117988
PNG
(CHEMBL2013137)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccccc1Cl
Show InChI InChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+
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n/an/a 69n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM19187
PNG
((2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl...)
Show SMILES C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
Show InChI InChI=1/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/s2
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n/an/a 112n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117979
PNG
(CHEMBL1802004)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-15-8-6-13(7-9-15)16(21)10-5-12-3-2-4-14(11-12)17(18,19)20/h2-11H,1H3/b10-5+
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n/an/a 145n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50042986
PNG
((E)-1-(4-Hydroxy-phenyl)-3-phenyl-propenone | 1-(4...)
Show SMILES Oc1ccc(cc1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+
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n/an/a 182n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM152637
PNG
((2E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phe...)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-15-9-5-13(6-10-15)16(21)11-4-12-2-7-14(8-3-12)17(18,19)20/h2-11H,1H3/b11-4+
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n/an/a 199n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118006
PNG
(CHEMBL3613273)
Show SMILES Fc1ccc(NC(=O)\C=C\c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H11F4NO/c17-13-6-8-14(9-7-13)21-15(22)10-3-11-1-4-12(5-2-11)16(18,19)20/h1-10H,(H,21,22)/b10-3+
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n/an/a 223n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117982
PNG
(CHEMBL1801962)
Show SMILES COc1ccccc1C(=O)\C=C\c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-16-9-5-3-7-13(16)15(21)11-10-12-6-2-4-8-14(12)17(18,19)20/h2-11H,1H3/b11-10+
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n/an/a 253n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118004
PNG
(CHEMBL3613271)
Show SMILES Fc1cccc(NC(=O)\C=C\c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C16H11F4NO/c17-13-2-1-3-14(10-13)21-15(22)9-6-11-4-7-12(8-5-11)16(18,19)20/h1-10H,(H,21,22)/b9-6+
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n/an/a 283n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117990
PNG
(CHEMBL2236844)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccccc1OC
Show InChI InChI=1S/C17H16O3/c1-19-15-10-7-13(8-11-15)16(18)12-9-14-5-3-4-6-17(14)20-2/h3-12H,1-2H3/b12-9+
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n/an/a 419n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50141532
PNG
((E)-1-(4-Methoxy-phenyl)-3-phenyl-propenone | 1-(4...)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+
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n/an/a 471n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118005
PNG
(CHEMBL3613272)
Show SMILES Fc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4NO/c17-13-3-1-2-4-14(13)21-15(22)10-7-11-5-8-12(9-6-11)16(18,19)20/h1-10H,(H,21,22)/b10-7+
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n/an/a 580n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117995
PNG
(CHEMBL3260398)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C16H14O3/c1-19-16-5-3-2-4-13(16)8-11-15(18)12-6-9-14(17)10-7-12/h2-11,17H,1H3/b11-8+
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n/an/a 624n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50134198
PNG
(CHEMBL1684609)
Show SMILES CCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1
Show InChI InChI=1S/C18H21FN4O/c1-2-3-4-9-20-18-22-16-8-7-13(19)11-15(16)17(23-18)21-12-14-6-5-10-24-14/h5-8,10-11H,2-4,9,12H2,1H3,(H2,20,21,22,23)
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n/an/a 690n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flu...


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117981
PNG
(CHEMBL1801958)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-18-15-9-5-8-14(12-15)16(17)11-10-13-6-3-2-4-7-13/h2-12H,1H3/b11-10+
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n/an/a 793n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118011
PNG
(CHEMBL3613276)
Show SMILES COc1ccc(OC(=O)\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C16H13ClO3/c1-19-13-7-9-14(10-8-13)20-16(18)11-6-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-6+
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n/an/a 937n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117991
PNG
(CHEMBL3613068)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccc(OC)c1
Show InChI InChI=1S/C17H16O3/c1-19-15-9-7-14(8-10-15)17(18)11-6-13-4-3-5-16(12-13)20-2/h3-12H,1-2H3/b11-6+
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n/an/a 1.40E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50440868
PNG
(CHEMBL2431617)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CC1)C=Cc1ccccc21
Show InChI InChI=1/C32H42N4O4/c1-3-22(2)28(31(39)36-19-16-32(17-20-36)15-13-24-11-7-8-12-25(24)32)35-29(37)26(21-23-9-5-4-6-10-23)34-30(38)27-14-18-33-40-27/h7-8,11-15,18,22-23,26,28H,3-6,9-10,16-17,19-21H2,1-2H3,(H,34,38)(H,35,37)/t22-,26-,28-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Antagonist activity at protease-activated receptor 2 (unknown origin)


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117980
PNG
(CHEMBL1801963)
Show SMILES COc1cccc(c1)C(=O)\C=C\c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-14-7-4-6-13(11-14)16(21)10-9-12-5-2-3-8-15(12)17(18,19)20/h2-11H,1H3/b10-9+
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n/an/a 2.12E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118008
PNG
(CHEMBL3613275)
Show SMILES COc1ccc(OC(=O)\C=C\c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C17H13F3O3/c1-22-13-7-9-14(10-8-13)23-16(21)11-6-12-4-2-3-5-15(12)17(18,19)20/h2-11H,1H3/b11-6+
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n/an/a 2.59E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50134197
PNG
(CHEMBL3735493)
Show SMILES Cc1ccoc1CNc1nc(Oc2cc(Cl)cc(Cl)c2)nc2ccc(F)cc12
Show InChI InChI=1S/C20H14Cl2FN3O2/c1-11-4-5-27-18(11)10-24-19-16-9-14(23)2-3-17(16)25-20(26-19)28-15-7-12(21)6-13(22)8-15/h2-9H,10H2,1H3,(H,24,25,26)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flu...


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM77817
PNG
((E)-3-(2-chlorophenyl)-N-phenyl-2-propenamide | (E...)
Show SMILES Clc1ccccc1\C=C\C(=O)Nc1ccccc1
Show InChI InChI=1S/C15H12ClNO/c16-14-9-5-4-6-12(14)10-11-15(18)17-13-7-2-1-3-8-13/h1-11H,(H,17,18)/b11-10+
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n/an/a 2.82E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118002
PNG
(CHEMBL3613269)
Show SMILES Fc1cccc(NC(=O)\C=C\c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C16H11F4NO/c17-12-5-3-6-13(10-12)21-15(22)9-8-11-4-1-2-7-14(11)16(18,19)20/h1-10H,(H,21,22)/b9-8+
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n/an/a 3.37E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118003
PNG
(CHEMBL3613270)
Show SMILES Fc1cccc(NC(=O)\C=C\c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C16H11F4NO/c17-13-5-2-6-14(10-13)21-15(22)8-7-11-3-1-4-12(9-11)16(18,19)20/h1-10H,(H,21,22)/b8-7+
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n/an/a 4.89E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM49760
PNG
((E)-3-(2-chlorophenyl)-N-(3-hydroxyphenyl)-2-prope...)
Show SMILES Oc1cccc(NC(=O)\C=C\c2ccccc2Cl)c1
Show InChI InChI=1S/C15H12ClNO2/c16-14-7-2-1-4-11(14)8-9-15(19)17-12-5-3-6-13(18)10-12/h1-10,18H,(H,17,19)/b9-8+
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n/an/a 5.21E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118007
PNG
(CHEMBL3613274)
Show SMILES FC(F)(F)c1ccccc1\C=C\C(=O)Oc1ccccc1
Show InChI InChI=1S/C16H11F3O2/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)21-13-7-2-1-3-8-13/h1-11H/b11-10+
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n/an/a 5.88E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118001
PNG
(CHEMBL3613268)
Show SMILES Oc1cccc(NC(=O)\C=C\c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C16H12F3NO2/c17-16(18,19)14-7-2-1-4-11(14)8-9-15(22)20-12-5-3-6-13(21)10-12/h1-10,21H,(H,20,22)/b9-8+
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n/an/a 5.98E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117996
PNG
(CHEMBL3613264)
Show SMILES FC(F)(F)c1ccccc1\C=C\C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(21)20-13-7-2-1-3-8-13/h1-11H,(H,20,21)/b11-10+
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n/an/a 8.39E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50117999
PNG
(CHEMBL3613266)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C16H12F3NO2/c17-16(18,19)14-4-2-1-3-11(14)5-10-15(22)20-12-6-8-13(21)9-7-12/h1-10,21H,(H,20,22)/b10-5+
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n/an/a 9.22E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117997
PNG
(CHEMBL3613265)
Show SMILES COc1ccc(NC(=O)\C=C\c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C17H14F3NO2/c1-23-14-9-7-13(8-10-14)21-16(22)11-6-12-4-2-3-5-15(12)17(18,19)20/h2-11H,1H3,(H,21,22)/b11-6+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117993
PNG
(4,4''-Dimethoxychalcone | 4,4'-DIMETHOXYCHALCONE)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117987
PNG
(CHEMBL287154)
Show SMILES COc1ccccc1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)15(17)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))
BDBM50134196
PNG
(CHEMBL3736126)
Show SMILES COc1ccc2nc(Oc3ccc(Cl)cc3Cl)nc(NCc3occc3C)c2c1
Show InChI InChI=1S/C21H17Cl2N3O3/c1-12-7-8-28-19(12)11-24-20-15-10-14(27-2)4-5-17(15)25-21(26-20)29-18-6-3-13(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flu...


Bioorg Med Chem 23: 7717-27 (2015)


Article DOI: 10.1016/j.bmc.2015.11.016
BindingDB Entry DOI: 10.7270/Q2VH5QP3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50118000
PNG
(CHEMBL3613267)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C15H12ClNO2/c16-14-4-2-1-3-11(14)5-10-15(19)17-12-6-8-13(18)9-7-12/h1-10,18H,(H,17,19)/b10-5+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117998
PNG
(CHEMBL585432 | GNF-Pf-930)
Show SMILES COc1ccc(NC(=O)\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C16H14ClNO2/c1-20-14-9-7-13(8-10-14)18-16(19)11-6-12-4-2-3-5-15(12)17/h2-11H,1H3,(H,18,19)/b11-6+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50117999
PNG
(CHEMBL3613266)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C16H12F3NO2/c17-16(18,19)14-4-2-1-3-11(14)5-10-15(22)20-12-6-8-13(21)9-7-12/h1-10,21H,(H,20,22)/b10-5+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50118000
PNG
(CHEMBL3613267)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C15H12ClNO2/c16-14-4-2-1-3-11(14)5-10-15(19)17-12-6-8-13(18)9-7-12/h1-10,18H,(H,17,19)/b10-5+
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n/an/a 1.67E+4n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM206291
PNG
(4-((2-((3-(Tert-butyl)phenyl)amino)quinolin-5-yl)o...)
Show SMILES CNC(=O)c1cc(Oc2cccc3nc(Nc4cccc(c4)C(C)(C)C)ccc23)ccn1
Show InChI InChI=1S/C26H26N4O2/c1-26(2,3)17-7-5-8-18(15-17)29-24-12-11-20-21(30-24)9-6-10-23(20)32-19-13-14-28-22(16-19)25(31)27-4/h5-16H,1-4H3,(H,27,31)(H,29,30)
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n/an/a 9.26E+4n/an/an/an/a7.525



Korea Institute of Science and Technology



Assay Description
Reaction Biology Corporation Kinase HotSpotSM service: In a final reactionvolume of 25 μL, kinase (5-10 mU) is incubated with 25 mM Tris pH 7.5,...


Chem Biol Drug Des 89: 98-113 (2017)


Article DOI: 10.1111/cbdd.12836
BindingDB Entry DOI: 10.7270/Q2NZ86GZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50117987
PNG
(CHEMBL287154)
Show SMILES COc1ccccc1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)15(17)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM206292
PNG
(4-((2-((4-Chloro-3-(trifluoromethyl)phenyl)amino)q...)
Show SMILES CNC(=O)c1cc(Oc2cccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)ccc23)ccn1
Show InChI InChI=1S/C23H16ClF3N4O2/c1-28-22(32)19-12-14(9-10-29-19)33-20-4-2-3-18-15(20)6-8-21(31-18)30-13-5-7-17(24)16(11-13)23(25,26)27/h2-12H,1H3,(H,28,32)(H,30,31)
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n/an/a>1.00E+5n/an/an/an/a7.525



Korea Institute of Science and Technology



Assay Description
Reaction Biology Corporation Kinase HotSpotSM service: In a final reactionvolume of 25 μL, kinase (5-10 mU) is incubated with 25 mM Tris pH 7.5,...


Chem Biol Drug Des 89: 98-113 (2017)


Article DOI: 10.1111/cbdd.12836
BindingDB Entry DOI: 10.7270/Q2NZ86GZ
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM206291
PNG
(4-((2-((3-(Tert-butyl)phenyl)amino)quinolin-5-yl)o...)
Show SMILES CNC(=O)c1cc(Oc2cccc3nc(Nc4cccc(c4)C(C)(C)C)ccc23)ccn1
Show InChI InChI=1S/C26H26N4O2/c1-26(2,3)17-7-5-8-18(15-17)29-24-12-11-20-21(30-24)9-6-10-23(20)32-19-13-14-28-22(16-19)25(31)27-4/h5-16H,1-4H3,(H,27,31)(H,29,30)
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n/an/a>1.00E+5n/an/an/an/a7.525



Korea Institute of Science and Technology



Assay Description
Reaction Biology Corporation Kinase HotSpotSM service: In a final reactionvolume of 25 μL, kinase (5-10 mU) is incubated with 25 mM Tris pH 7.5,...


Chem Biol Drug Des 89: 98-113 (2017)


Article DOI: 10.1111/cbdd.12836
BindingDB Entry DOI: 10.7270/Q2NZ86GZ
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM206292
PNG
(4-((2-((4-Chloro-3-(trifluoromethyl)phenyl)amino)q...)
Show SMILES CNC(=O)c1cc(Oc2cccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)ccc23)ccn1
Show InChI InChI=1S/C23H16ClF3N4O2/c1-28-22(32)19-12-14(9-10-29-19)33-20-4-2-3-18-15(20)6-8-21(31-18)30-13-5-7-17(24)16(11-13)23(25,26)27/h2-12H,1H3,(H,28,32)(H,30,31)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.525



Korea Institute of Science and Technology



Assay Description
Reaction Biology Corporation Kinase HotSpotSM service: In a final reactionvolume of 25 μL, kinase (5-10 mU) is incubated with 25 mM Tris pH 7.5,...


Chem Biol Drug Des 89: 98-113 (2017)


Article DOI: 10.1111/cbdd.12836
BindingDB Entry DOI: 10.7270/Q2NZ86GZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50117982
PNG
(CHEMBL1801962)
Show SMILES COc1ccccc1C(=O)\C=C\c1ccccc1C(F)(F)F
Show InChI InChI=1S/C17H13F3O2/c1-22-16-9-5-3-7-13(16)15(21)11-10-12-6-2-4-8-14(12)17(18,19)20/h2-11H,1H3/b11-10+
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis


Bioorg Med Chem 23: 6486-96 (2015)


Article DOI: 10.1016/j.bmc.2015.08.012
BindingDB Entry DOI: 10.7270/Q2MK6FPP
More data for this
Ligand-Target Pair
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