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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 320.3
BDBM335634
Wt: 320.3
BDBM335635
Wt: 336.4
BDBM335637
Wt: 320.3
BDBM335638
Wt: 350.3
BDBM335641
Wt: 350.3
BDBM335643
Wt: 336.3
BDBM335644
Wt: 336.3
BDBM335645
Wt: 334.3
BDBM335646
Wt: 350.4
BDBM335647
Wt: 334.3
BDBM335648
Wt: 350.3
BDBM335653
Wt: 350.3
BDBM335658
Wt: 349.3
BDBM335659
Wt: 348.4
BDBM335561
Displayed 1 to 15 (of 111 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335648
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-methy...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C17H18N8/c1-11(2)25-22-16(21-23-25)13-5-4-6-14(9-13)20-17-15-12(3)7-8-24(15)19-10-18-17/h4-11H,1-3H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335653
PNG
(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-((5-methylp...)
Show SMILES CC(C)c1nc(no1)-c1cc(O)cc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6O2/c1-10(2)18-22-16(23-26-18)12-6-13(8-14(25)7-12)21-17-15-11(3)4-5-24(15)20-9-19-17/h4-10,25H,1-3H3,(H,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 73n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335644
PNG
(3-(2-isopropyl-2H-tetrazol-5-yl)-5-(pyrrolo[2,1-f]...)
Show SMILES CC(C)n1nnc(n1)-c1cc(O)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C16H16N8O/c1-10(2)24-21-15(20-22-24)11-6-12(8-13(25)7-11)19-16-14-4-3-5-23(14)18-9-17-16/h3-10,25H,1-2H3,(H,17,18,19)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335645
PNG
(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-(pyrrolo[2,...)
Show SMILES CC(C)c1nc(no1)-c1cc(O)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O2/c1-10(2)17-21-15(22-25-17)11-6-12(8-13(24)7-11)20-16-14-4-3-5-23(14)19-9-18-16/h3-10,24H,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 82n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335658
PNG
((4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)amino)...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CO)c23)c1
Show InChI InChI=1S/C17H18N8O/c1-11(2)25-22-16(21-23-25)12-4-3-5-14(8-12)20-17-15-13(9-26)6-7-24(15)19-10-18-17/h3-8,10-11,26H,9H2,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 92n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335646
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-methylpy...)
Show SMILES CC(C)c1nc(no1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6O/c1-11(2)18-22-16(23-25-18)13-5-4-6-14(9-13)21-17-15-12(3)7-8-24(15)20-10-19-17/h4-11H,1-3H3,(H,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 123n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335659
PNG
(5-(aminomethyl)-N-(3-(2-isopropyl-2H-tetrazol-5-yl...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN)c23)c1
Show InChI InChI=1S/C17H19N9/c1-11(2)26-23-16(22-24-26)12-4-3-5-14(8-12)21-17-15-13(9-18)6-7-25(15)20-10-19-17/h3-8,10-11H,9,18H2,1-2H3,(H,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 217n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335634
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)pyrrolo[...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C16H16N8/c1-11(2)24-21-15(20-22-24)12-5-3-6-13(9-12)19-16-14-7-4-8-23(14)18-10-17-16/h3-11H,1-2H3,(H,17,18,19)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 220n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335637
PNG
(N-(3-(5-isopropyl-1, 3, 4-thiadiazol-2-yl)phenyl)p...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6S/c1-11(2)16-21-22-17(24-16)12-5-3-6-13(9-12)20-15-14-7-4-8-23(14)19-10-18-15/h3-11H,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 269n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335635
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)phenyl)pyrr...)
Show SMILES CC(C)c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O/c1-11(2)17-21-15(22-24-17)12-5-3-6-13(9-12)20-16-14-7-4-8-23(14)19-10-18-16/h3-11H,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 291n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335647
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6S/c1-11(2)17-22-23-18(25-17)13-5-4-6-14(9-13)21-16-15-12(3)7-8-24(15)20-10-19-16/h4-11H,1-3H3,(H,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 325n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335638
PNG
(N-(3-(5-isopropyl-1,3,4-oxadiazol-2-yl)phenyl)pyrr...)
Show SMILES CC(C)c1nnc(o1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O/c1-11(2)16-21-22-17(24-16)12-5-3-6-13(9-12)20-15-14-7-4-8-23(14)19-10-18-15/h3-11H,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 384n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335643
PNG
((3-(2-isopropyl-2H-tetrazol-5-yl)-5-(pyrrolo[2,1-f...)
Show SMILES CC(C)n1nnc(n1)-c1cc(CO)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H18N8O/c1-11(2)25-22-16(21-23-25)13-6-12(9-26)7-14(8-13)20-17-15-4-3-5-24(15)19-10-18-17/h3-8,10-11,26H,9H2,1-2H3,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 406n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335641
PNG
(2-methyl-2-(3-(3-(pyrrolo[2,1-f][1,2,4]triazin-4-y...)
Show SMILES CC(C)(CO)c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C18H18N6O2/c1-18(2,10-25)17-22-15(23-26-17)12-5-3-6-13(9-12)21-16-14-7-4-8-24(14)20-11-19-16/h3-9,11,25H,10H2,1-2H3,(H,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 413n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335561
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-vinylphenyl...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(C=C)c4)c23)CC1
Show InChI InChI=1S/C20H24N6/c1-2-15-4-3-5-18(12-15)24-20-19-16(6-11-26(19)23-14-22-20)13-25-9-7-17(21)8-10-25/h2-6,11-12,14,17H,1,7-10,13,21H2,(H,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair