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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following similar (0.9) ligands are found in BindingDB

Wt: 382.4 sim=0.88
BDBM50335671
Wt: 486.5 sim=0.95
BDBM50335683
Wt: 442.4 sim=1.00
BDBM50335684
Purchase
Wt: 414.4 sim=0.95
BDBM50335685

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

Found 8 hits in this display   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50335683
PNG
(4-fluoro-2-(4-((3S,4R)-4-(2-hydroxypropan-2-yl)pyr...)
Show SMILES COCCOc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C25H31FN4O5/c1-25(2,32)17-12-27-13-19(17)29-23-15-10-21(34-4)22(35-8-7-33-3)11-18(15)28-24(30-23)16-9-14(26)5-6-20(16)31/h5-6,9-11,17,19,27,31-32H,7-8,12-13H2,1-4H3,(H,28,29,30)/t17-,19-/m1/s1
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PubMed
n/an/a 5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50335685
PNG
(4-fluoro-2-(4-((3S,4R)-4-(hydroxymethyl)pyrrolidin...)
Show SMILES COc1cc2nc(nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C21H23FN4O4/c1-29-18-6-13-15(7-19(18)30-2)24-21(14-5-12(22)3-4-17(14)28)26-20(13)25-16-9-23-8-11(16)10-27/h3-7,11,16,23,27-28H,8-10H2,1-2H3,(H,24,25,26)/t11-,16+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50335671
PNG
(4-fluoro-2-(4-((3S,4R)-4-(2-hydroxypropan-2-yl)pyr...)
Show SMILES CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(nc2ccccc12)-c1cc(F)ccc1O
Show InChI InChI=1S/C21H23FN4O2/c1-21(2,28)15-10-23-11-17(15)25-19-13-5-3-4-6-16(13)24-20(26-19)14-9-12(22)7-8-18(14)27/h3-9,15,17,23,27-28H,10-11H2,1-2H3,(H,24,25,26)/t15-,17-/m1/s1
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PubMed
n/an/a 21n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50335684
PNG
(4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL...)
Show SMILES COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1
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PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50335683
PNG
(4-fluoro-2-(4-((3S,4R)-4-(2-hydroxypropan-2-yl)pyr...)
Show SMILES COCCOc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C25H31FN4O5/c1-25(2,32)17-12-27-13-19(17)29-23-15-10-21(34-4)22(35-8-7-33-3)11-18(15)28-24(30-23)16-9-14(26)5-6-20(16)31/h5-6,9-11,17,19,27,31-32H,7-8,12-13H2,1-4H3,(H,28,29,30)/t17-,19-/m1/s1
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PubMed
n/an/a 105n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50335684
PNG
(4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL...)
Show SMILES COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1
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Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50335685
PNG
(4-fluoro-2-(4-((3S,4R)-4-(hydroxymethyl)pyrrolidin...)
Show SMILES COc1cc2nc(nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC)-c1cc(F)ccc1O
Show InChI InChI=1S/C21H23FN4O4/c1-29-18-6-13-15(7-19(18)30-2)24-21(14-5-12(22)3-4-17(14)28)26-20(13)25-16-9-23-8-11(16)10-27/h3-7,11,16,23,27-28H,8-10H2,1-2H3,(H,24,25,26)/t11-,16+/m0/s1
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PubMed
n/an/a 230n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50335671
PNG
(4-fluoro-2-(4-((3S,4R)-4-(2-hydroxypropan-2-yl)pyr...)
Show SMILES CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(nc2ccccc12)-c1cc(F)ccc1O
Show InChI InChI=1S/C21H23FN4O2/c1-21(2,28)15-10-23-11-17(15)25-19-13-5-3-4-6-16(13)24-20(26-19)14-9-12(22)7-8-18(14)27/h3-9,15,17,23,27-28H,10-11H2,1-2H3,(H,24,25,26)/t15-,17-/m1/s1
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PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


J Med Chem 54: 580-90 (2011)

More data for this
Ligand-Target Pair