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Compile Data Set for Download or QSAR

Found 5 hits with Last Name = 'phonephaly' and Initial = 's'   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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1.75 -49.5n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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5.14 -46.5n/an/an/an/an/a8.020



Pfizer



Assay Description
Surface plasmon resonance (SPR) biosensor binding studies were conducted using a Biacore 3000 instrument (GE Healtchare).


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92908
PNG
(CHK1 compound 3)
Show SMILES CC(C)(C)c1ccc(cc1[N+](O)=O)C(=O)NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O4/c1-22(2,3)17-12-11-15(13-19(17)25(28)29)20(26)24-21(27)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H2-,23,24,26,27,28,29)/p+1
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146 -38.6n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92908
PNG
(CHK1 compound 3)
Show SMILES CC(C)(C)c1ccc(cc1[N+](O)=O)C(=O)NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O4/c1-22(2,3)17-12-11-15(13-19(17)25(28)29)20(26)24-21(27)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H2-,23,24,26,27,28,29)/p+1
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290 -36.7n/an/an/an/an/a8.020



Pfizer



Assay Description
Surface plasmon resonance (SPR) biosensor binding studies were conducted using a Biacore 3000 instrument (GE Healtchare).


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92907
PNG
(CHK1 compound 2)
Show SMILES CC(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H13Cl2N3O2/c1-9(15-20-13-4-2-3-5-14(13)21-15)23-16(22)19-10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,22)(H,20,21)
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1.89E+3 -32.3n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)