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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 433.5
BDBM328197
Wt: 474.5
BDBM327942
Wt: 450.5
BDBM328307
Wt: 449.5
BDBM327949
Wt: 432.5
BDBM327863
Wt: 443.4
BDBM327965
Wt: 418.4
BDBM327970
Wt: 478.5
BDBM327975
Wt: 478.5
BDBM327976
Wt: 462.5
BDBM327977
Wt: 432.4
BDBM327978
Wt: 414.4
BDBM327979
Wt: 477.5
BDBM327984
Wt: 466.5
BDBM327894
Wt: 466.5
BDBM327898
Displayed 1 to 15 (of 492 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
ampk


(Homo sapiens (Human))
BDBM327863
PNG
(N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(piperazin...)
Show SMILES O=C(NC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(cn1)C(=O)N1CCNCC1
Show InChI InChI=1S/C24H28N6O2/c25-15-18-1-3-19(4-2-18)17-29-11-7-21(8-12-29)28-23(31)22-6-5-20(16-27-22)24(32)30-13-9-26-10-14-30/h1-6,16,21,26H,7-14,17H2,(H,28,31)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM328307
PNG
(6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)- N...)
Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCNCC1
Show InChI InChI=1S/C25H30N4O4/c1-33-21-5-2-17(3-6-21)23(30)18-10-14-29(15-11-18)25(32)22-7-4-19(16-27-22)24(31)28-20-8-12-26-13-9-20/h2-7,16,18,20,26H,8-15H2,1H3,(H,28,31)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327898
PNG
((6-(4- phenylphenylamino) pyridin-3-yl)(4-(4- flu...)
Show SMILES Fc1ccc(CN2CCN(CC2)C(=O)c2ccc(Nc3ccc(cc3)-c3ccccc3)nc2)cc1
Show InChI InChI=1S/C29H27FN4O/c30-26-11-6-22(7-12-26)21-33-16-18-34(19-17-33)29(35)25-10-15-28(31-20-25)32-27-13-8-24(9-14-27)23-4-2-1-3-5-23/h1-15,20H,16-19,21H2,(H,31,32)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 7.50E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327942
PNG
(N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4- isopro...)
Show SMILES CC(C)N1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C27H34N6O2/c1-20(2)32-13-15-33(16-14-32)27(35)23-7-8-25(29-18-23)26(34)30-24-9-11-31(12-10-24)19-22-5-3-21(17-28)4-6-22/h3-8,18,20,24H,9-16,19H2,1-2H3,(H,30,34)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327949
PNG
((4-isopropylpiperazin-1- yl)(6-(4- phenethylpipera...)
Show SMILES CC(C)N1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C26H35N5O2/c1-21(2)29-16-18-30(19-17-29)25(32)23-8-9-24(27-20-23)26(33)31-14-12-28(13-15-31)11-10-22-6-4-3-5-7-22/h3-9,20-21H,10-19H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327965
PNG
(5-(4-(4- fluorobenzyl)piperazine- 1-carbonyl)-N-(c...)
Show SMILES F[C@H]1CNCC[C@H]1NC(=O)c1ccc(cn1)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
Show InChI InChI=1S/C23H27F2N5O2/c24-18-4-1-16(2-5-18)15-29-9-11-30(12-10-29)23(32)17-3-6-21(27-13-17)22(31)28-20-7-8-26-14-19(20)25/h1-6,13,19-20,26H,7-12,14-15H2,(H,28,31)/t19-,20+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 7.50E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327970
PNG
(5-(4-(4- fluorobenzyl)piperazine- 1-carbonyl)-N- p...)
Show SMILES Fc1ccc(CN2CCN(CC2)C(=O)c2ccc(nc2)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C24H23FN4O2/c25-20-9-6-18(7-10-20)17-28-12-14-29(15-13-28)24(31)19-8-11-22(26-16-19)23(30)27-21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 7.50E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327975
PNG
(N-(1-benzylpiperidin-4- yl)-5-(3- phenoxyphenylami...)
Show SMILES O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2cccc(Oc3ccccc3)c2)cn1
Show InChI InChI=1S/C30H30N4O2/c35-30(33-24-16-18-34(19-17-24)22-23-8-3-1-4-9-23)29-15-14-26(21-31-29)32-25-10-7-13-28(20-25)36-27-11-5-2-6-12-27/h1-15,20-21,24,32H,16-19,22H2,(H,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327976
PNG
(N-(1-benzylpiperidin-4- yl)-5-(4- phenoxyphenylami...)
Show SMILES O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc(Oc3ccccc3)cc2)cn1
Show InChI InChI=1S/C30H30N4O2/c35-30(33-25-17-19-34(20-18-25)22-23-7-3-1-4-8-23)29-16-13-26(21-31-29)32-24-11-14-28(15-12-24)36-27-9-5-2-6-10-27/h1-16,21,25,32H,17-20,22H2,(H,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327977
PNG
(N-(1-benzylpiperidin-4- yl)-5-(biphenyl-3- ylamino...)
Show SMILES O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2cccc(c2)-c2ccccc2)cn1
Show InChI InChI=1S/C30H30N4O/c35-30(33-26-16-18-34(19-17-26)22-23-8-3-1-4-9-23)29-15-14-28(21-31-29)32-27-13-7-12-25(20-27)24-10-5-2-6-11-24/h1-15,20-21,26,32H,16-19,22H2,(H,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327978
PNG
(N-benzyl-5-(4-(4- fluorobenzyl)piperazine- 1-carbo...)
Show SMILES Fc1ccc(CN2CCN(CC2)C(=O)c2ccc(nc2)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C25H25FN4O2/c26-22-9-6-20(7-10-22)18-29-12-14-30(15-13-29)25(32)21-8-11-23(27-17-21)24(31)28-16-19-4-2-1-3-5-19/h1-11,17H,12-16,18H2,(H,28,31)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 7.50E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327979
PNG
(N-benzyl-5-(4- benzylpiperazine-1- carbonyl)picoli...)
Show SMILES O=C(NCc1ccccc1)c1ccc(cn1)C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H26N4O2/c30-24(27-17-20-7-3-1-4-8-20)23-12-11-22(18-26-23)25(31)29-15-13-28(14-16-29)19-21-9-5-2-6-10-21/h1-12,18H,13-17,19H2,(H,27,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327984
PNG
(5-(1-benzyl-1H-1,2,3- triazol-4-yl)-N-(1-(4- cyano...)
Show SMILES O=C(NC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(cn1)-c1cn(Cc2ccccc2)nn1
Show InChI InChI=1S/C28H27N7O/c29-16-21-6-8-23(9-7-21)18-34-14-12-25(13-15-34)31-28(36)26-11-10-24(17-30-26)27-20-35(33-32-27)19-22-4-2-1-3-5-22/h1-11,17,20,25H,12-15,18-19H2,(H,31,36)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM328197
PNG
(6-(4-(4-cyanophenoxy) piperidine-1-carbonyl)- N-(...)
Show SMILES O=C(NC1CCNCC1)c1ccc(nc1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C#N
Show InChI InChI=1S/C24H27N5O3/c25-15-17-1-4-20(5-2-17)32-21-9-13-29(14-10-21)24(31)22-6-3-18(16-27-22)23(30)28-19-7-11-26-12-8-19/h1-6,16,19,21,26H,7-14H2,(H,28,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair
ampk


(Homo sapiens (Human))
BDBM327894
PNG
((6-(3- phenylphenylamino) pyridin-3-yl)(4-(4- flu...)
Show SMILES Fc1ccc(CN2CCN(CC2)C(=O)c2ccc(Nc3cccc(c3)-c3ccccc3)nc2)cc1
Show InChI InChI=1S/C29H27FN4O/c30-26-12-9-22(10-13-26)21-33-15-17-34(18-16-33)29(35)25-11-14-28(31-20-25)32-27-8-4-7-24(19-27)23-5-2-1-3-6-23/h1-14,19-20H,15-18,21H2,(H,31,32)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 7.50E+3n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK acti...


US Patent US9663496 (2017)

More data for this
Ligand-Target Pair