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PDB code 2E9O

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

  (269/269 = 100%)
(Homo sapiens)
BDBM50204706
PNG
(4-{6-[(cis-4-methyl-cyclohexylamino)-methyl]-1,4-d...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,1.0,(-9.25,-12.15,;-7.92,-11.38,;-7.91,-9.84,;-6.58,-9.08,;-5.24,-9.86,;-5.24,-11.39,;-6.59,-12.16,;-3.91,-9.09,;-2.57,-9.86,;-1.24,-9.09,;-1.24,-7.55,;.09,-6.78,;1.42,-7.54,;1.42,-9.09,;2.9,-9.57,;3.81,-8.32,;5.29,-7.84,;5.3,-6.29,;3.82,-5.8,;2.9,-7.06,;6.54,-8.74,;6.37,-10.28,;7.61,-11.18,;9.02,-10.56,;9.18,-9.02,;7.94,-8.12,;10.27,-11.46,;11.67,-10.84,;10.11,-12.99,;.09,-9.86,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
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20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


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

  (269/269 = 100%)
(Homo sapiens)
BDBM50204706
PNG
(4-{6-[(cis-4-methyl-cyclohexylamino)-methyl]-1,4-d...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,1.0,(-9.25,-12.15,;-7.92,-11.38,;-7.91,-9.84,;-6.58,-9.08,;-5.24,-9.86,;-5.24,-11.39,;-6.59,-12.16,;-3.91,-9.09,;-2.57,-9.86,;-1.24,-9.09,;-1.24,-7.55,;.09,-6.78,;1.42,-7.54,;1.42,-9.09,;2.9,-9.57,;3.81,-8.32,;5.29,-7.84,;5.3,-6.29,;3.82,-5.8,;2.9,-7.06,;6.54,-8.74,;6.37,-10.28,;7.61,-11.18,;9.02,-10.56,;9.18,-9.02,;7.94,-8.12,;10.27,-11.46,;11.67,-10.84,;10.11,-12.99,;.09,-9.86,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


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

  (269/269 = 100%)
(Homo sapiens)
BDBM91885
PNG
(Chk1_20)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;9.8,4.08,;8.88,2.85,;10.14,6.73,;9.54,8.14,;11.66,6.53,;.89,2.24,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


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

  (269/269 = 100%)
(Homo sapiens)
BDBM91885
PNG
(Chk1_20)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;9.8,4.08,;8.88,2.85,;10.14,6.73,;9.54,8.14,;11.66,6.53,;.89,2.24,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


Citation and Details
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