BDBM154576 K03861 (1)

SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1

InChI Key InChIKey=PWDLXPJQFNVTNL-UHFFFAOYSA-N

Data  8 IC50  6 Kd  4 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 154576   

TargetCyclin-dependent kinase 2(Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  50nMpH: 7.5 T: 2°CAssay Description:All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [C118L](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  18.6nMpH: 7.5 T: 2°CAssay Description:All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [A144C](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  15.4nMpH: 7.5 T: 2°CAssay Description:All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [C118L,A144C](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  9.70nMpH: 7.5 T: 2°CAssay Description:All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2(Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [F80T](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 1(Homo sapiens (Human))
The First Affiliated Hospital of Zhengzhou University

Curated by ChEMBL
LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  53nMAssay Description:Binding affinity to CDK1 (unknown origin)More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [C118L](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 7.20E+3nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [C118I](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [A144C](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [A144G](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [C118L,A144C](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 800nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2(Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataKd:  53nMAssay Description:Binding affinity to wild-type CDK2 (unknown origin) expressed in baculovirus infected Sf9 insect cells by isothermal titration calorimetric methodMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2 [F80M](Homo sapiens (Human))
University of Oxford

LigandPNGBDBM154576(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
Affinity DataIC50: 1.00E+4nMpH: 7.5Assay Description:For IC50 measurements, a 384-well microtiter plate contained 8-point serial dilutions of inhibitors and 16-point serial dilutions of staurosporine as...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 154576   

CellCyclin-dependent protein kinase 2 (CDK2 WT)(Homo sapiens (Human))
University of Oxford

SyringePNGBDBM154576(K03861 (1))
ITC DataΔG°: -9.55kcal/mole −TΔS°: 5.23kcal/mole ΔH°: -14.8kcal/mole logk: 1.78E+7
pH: 7.5 T: 15.00°C 
CellCyclin-dependent protein kinase 2 variant (CDK2 C118L)(Homo sapiens (Human))
University of Oxford

SyringePNGBDBM154576(K03861 (1))
ITC DataΔG°: -10.2kcal/mole −TΔS°: 4.75kcal/mole ΔH°: -14.9kcal/mole logk: 5.51E+7
pH: 7.5 T: 15.00°C 
CellCyclin-dependent protein kinase 2 variant (CDK2 A144C)(Homo sapiens (Human))
University of Oxford

SyringePNGBDBM154576(K03861 (1))
ITC DataΔG°: -10.3kcal/mole −TΔS°: 5.51kcal/mole ΔH°: -15.8kcal/mole logk: 6.51E+7
pH: 7.5 T: 15.00°C 
CellCyclin-dependent protein kinase 2 variant (CDK2 C118L/A144C)(Homo sapiens (Human))
University of Oxford

SyringePNGBDBM154576(K03861 (1))
ITC DataΔG°: -10.6kcal/mole −TΔS°: 7.57kcal/mole ΔH°: -18.2kcal/mole logk: 1.12E+8
pH: 7.5 T: 15.00°C