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15 similar compounds to monomer 50181536

Wt: 528.6
BDBM50181554
Wt: 578.6
BDBM50181557
Wt: 580.6
BDBM50181532
Wt: 584.6
BDBM50181537
Wt: 591.6
BDBM50181538
Wt: 562.6
BDBM50181540
Wt: 526.5
BDBM50181542
Wt: 591.7
BDBM50181549
Wt: 483.5
BDBM50181550
Wt: 341.3
BDBM50181541
Wt: 309.2
BDBM50181533
Wt: 303.3
BDBM50181543
Wt: 291.3
BDBM50181546
Wt: 318.3
BDBM50181555

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 50181554,50181557,50181532,50181537,50181538,50181540,50181542,50181549,50181550,50181541,50181533,50181543,50181546,50181555   
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
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 7n/an/an/an/an/an/a



Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase


Nat Chem Biol 2: 358-64 (2006)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 7n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens-Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against PKA


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against FGFR


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181533
PNG
(CHEMBL3817872)
Show SMILES Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H9F2N5OS/c13-6-2-1-3-7(14)5(6)4-21-12-16-8-9(18-12)17-11(15)19-10(8)20/h1-3H,4H2,(H4,15,16,17,18,19,20)
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n/an/an/a 120n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181541
PNG
(CHEMBL3817986)
Show SMILES Nc1nc2[nH]c(SCc3ccc(cc3)C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10F3N5OS/c14-13(15,16)7-3-1-6(2-4-7)5-23-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
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n/an/an/a 1.93E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181543
PNG
(CHEMBL3818008)
Show SMILES COc1ccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)cc1
Show InChI InChI=1S/C13H13N5O2S/c1-20-8-4-2-7(3-5-8)6-21-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 520n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181546
PNG
(CHEMBL3819104)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 300n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181555
PNG
(CHEMBL3819267)
Show SMILES Nc1nc2[nH]c(SCc3cccc(c3)[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-2-1-3-7(4-6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
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n/an/an/a 1.40E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181533
PNG
(CHEMBL3817872)
Show SMILES Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H9F2N5OS/c13-6-2-1-3-7(14)5(6)4-21-12-16-8-9(18-12)17-11(15)19-10(8)20/h1-3H,4H2,(H4,15,16,17,18,19,20)
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n/an/an/a 1.76E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181543
PNG
(CHEMBL3818008)
Show SMILES COc1ccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)cc1
Show InChI InChI=1S/C13H13N5O2S/c1-20-8-4-2-7(3-5-8)6-21-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181546
PNG
(CHEMBL3819104)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181555
PNG
(CHEMBL3819267)
Show SMILES Nc1nc2[nH]c(SCc3cccc(c3)[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-2-1-3-7(4-6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
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n/an/an/a 5.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


Citation and Details
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 800n/an/an/an/an/an/a



Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Nat Chem Biol 2: 358-64 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181537
PNG
(CHEMBL201197 | N-(2,3-difluorophenyl)-2-{2-[(7-{3-...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Show InChI InChI=1S/C28H30F2N6O4S/c1-39-23-12-19-22(13-24(23)40-10-4-9-36-8-3-5-17(36)15-37)32-16-33-27(19)35-28-31-14-18(41-28)11-25(38)34-21-7-2-6-20(29)26(21)30/h2,6-7,12-14,16-17,37H,3-5,8-11,15H2,1H3,(H,34,38)(H,31,32,33,35)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against p38-alpha MAPK


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181542
PNG
(CHEMBL373013 | N-(3-fluorophenyl)-2-(2-(7-(3-(2-hy...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO
Show InChI InChI=1S/C25H27FN6O4S/c1-35-21-12-19-20(13-22(21)36-9-3-6-27-7-8-33)29-15-30-24(19)32-25-28-14-18(37-25)11-23(34)31-17-5-2-4-16(26)10-17/h2,4-5,10,12-15,27,33H,3,6-9,11H2,1H3,(H,31,34)(H,28,29,30,32)
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n/an/a 5n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 800n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against EGFR


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against SRC


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against JAK3


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against FAK


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against CSK


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181549
PNG
(CHEMBL203422 | N-[3-(dimethylamino)phenyl]-2-{2-[(...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(c4)N(C)C)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Show InChI InChI=1S/C30H37N7O4S/c1-36(2)21-8-4-7-20(13-21)34-28(39)14-23-17-31-30(42-23)35-29-24-15-26(40-3)27(16-25(24)32-19-33-29)41-12-6-11-37-10-5-9-22(37)18-38/h4,7-8,13,15-17,19,22,38H,5-6,9-12,14,18H2,1-3H3,(H,34,39)(H,31,32,33,35)/t22-/m0/s1
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n/an/a 483n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181540
PNG
(CHEMBL202026 | N-ethyl-2-(2-{[6-methoxy-7-(3-morph...)
Show SMILES CCN(C(=O)Cc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1)c1ccccc1
Show InChI InChI=1S/C29H34N6O4S/c1-3-35(21-8-5-4-6-9-21)27(36)16-22-19-30-29(40-22)33-28-23-17-25(37-2)26(18-24(23)31-20-32-28)39-13-7-10-34-11-14-38-15-12-34/h4-6,8-9,17-20H,3,7,10-16H2,1-2H3,(H,30,31,32,33)
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n/an/a 55n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181538
PNG
(2-[({2-[(7-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Show InChI InChI=1S/C29H33N7O5S/c1-40-24-13-21-23(14-25(24)41-11-5-10-36-9-4-6-18(36)16-37)32-17-33-28(21)35-29-31-15-19(42-29)12-26(38)34-22-8-3-2-7-20(22)27(30)39/h2-3,7-8,13-15,17-18,37H,4-6,9-12,16H2,1H3,(H2,30,39)(H,34,38)(H,31,32,33,35)/t18-/m0/s1
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n/an/a 452n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against KDR


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181557
PNG
(2-{2-[(7-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl...)
Show SMILES COc1cccc(NC(=O)Cc2cnc(Nc3ncnc4cc(OCCCN5CCC[C@H]5CO)c(OC)cc34)s2)c1
Show InChI InChI=1S/C29H34N6O5S/c1-38-21-8-3-6-19(12-21)33-27(37)13-22-16-30-29(41-22)34-28-23-14-25(39-2)26(15-24(23)31-18-32-28)40-11-5-10-35-9-4-7-20(35)17-36/h3,6,8,12,14-16,18,20,36H,4-5,7,9-11,13,17H2,1-2H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1
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n/an/a 106n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against IGFR


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181554
PNG
(2-(2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinaz...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)NCCC(C)C)s3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C26H36N6O4S/c1-18(2)5-6-27-24(33)13-19-16-28-26(37-19)31-25-20-14-22(34-3)23(15-21(20)29-17-30-25)36-10-4-7-32-8-11-35-12-9-32/h14-18H,4-13H2,1-3H3,(H,27,33)(H,28,29,30,31)
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n/an/a 158n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against JNK1alpha


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181550
PNG
(CHEMBL201297 | N-(3-fluorophenyl)-2-(2-{[6-methoxy...)
Show SMILES COCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
Show InChI InChI=1S/C23H22FN5O4S/c1-31-6-7-33-20-11-18-17(10-19(20)32-2)22(27-13-26-18)29-23-25-12-16(34-23)9-21(30)28-15-5-3-4-14(24)8-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,28,30)(H,25,26,27,29)
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against CDK2


J Med Chem 49: 955-70 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a<1n/an/an/an/an/an/a



Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase


Nat Chem Biol 2: 358-64 (2006)

More data for this
Ligand-Target Pair