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PDB code 2YDJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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 Chk1

  (276/276 = 100%)
(Homo sapiens)
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 |r|
Show InChI InChI=1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/s2
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)

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

  (276/276 = 100%)
(Homo sapiens)
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 |r|
Show InChI InChI=1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/s2
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n/an/a 7.90n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay


Bioorg Med Chem 22: 4882-92 (2014)

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

  (276/276 = 100%)
(Homo sapiens)
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 |r|
Show InChI InChI=1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/s2
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n/an/an/an/a 280n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as check point abrogation


J Med Chem 55: 5130-42 (2012)

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

  (276/276 = 100%)
(Homo sapiens)
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 |r|
Show InChI InChI=1/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/s2
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n/an/an/an/a 10n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output