new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'mas-droux' and Initial = 'c'   
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 PLK1


(Homo sapiens (Human))
BDBM50339795
PNG
(5-(6-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]imidaz...)
Show SMILES CN1CCC(CC1)Oc1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C26H25F3N4O3S/c1-32-10-8-17(9-11-32)36-18-6-7-20-21(12-18)33(15-31-20)23-13-22(24(37-23)25(30)34)35-14-16-4-2-3-5-19(16)26(27,28)29/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339798
PNG
((+/-)-5-(1H-Benzo[d]imidazol-1-yl)-3-(1-(2-(triflu...)
Show SMILES CC(Oc1cc(sc1C(N)=O)-n1cnc2ccccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O2S/c1-12(13-6-2-3-7-14(13)21(22,23)24)29-17-10-18(30-19(17)20(25)28)27-11-26-15-8-4-5-9-16(15)27/h2-12H,1H3,(H2,25,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385916
PNG
(CHEMBL2042136)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 37n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385923
PNG
(CHEMBL2042036)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(C)c(CN(C)C)s1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O2S/c1-16-11-25(39-26(16)15-36(3)4)19-12-22(27(33)35-14-19)18-9-10-21(28(34)37)24(13-18)38-17(2)20-7-5-6-8-23(20)29(30,31)32/h5-14,17H,15H2,1-4H3,(H2,33,35)(H2,34,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 47n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385922
PNG
(CHEMBL2042035)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1ccc(CN(C)C)s1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-13-17(8-10-21(24)27(33)36)22-12-18(14-34-26(22)32)25-11-9-19(38-25)15-35(2)3/h4-14,16H,15H2,1-3H3,(H2,32,34)(H2,33,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 47n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation preincubated with compound by DELFIA assay


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385924
PNG
(CHEMBL2042037)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1sc(CN(C)C)cc1C)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O2S/c1-16-11-20(15-36(3)4)39-26(16)19-12-23(27(33)35-14-19)18-9-10-22(28(34)37)25(13-18)38-17(2)21-7-5-6-8-24(21)29(30,31)32/h5-14,17H,15H2,1-4H3,(H2,33,35)(H2,34,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385916
PNG
(CHEMBL2042136)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339794
PNG
((+/-)-5-(6-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1
Show InChI InChI=1S/C26H28N4O3S/c1-17(18-6-4-3-5-7-18)32-23-15-24(34-25(23)26(27)31)30-16-28-21-9-8-20(14-22(21)30)33-19-10-12-29(2)13-11-19/h3-9,14-17,19H,10-13H2,1-2H3,(H2,27,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 66n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339793
PNG
(3-(benzyloxy)-5-(6-(1-methylpiperidin-4-yloxy)-1H-...)
Show SMILES CN1CCC(CC1)Oc1ccc2ncn(-c3cc(OCc4ccccc4)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C25H26N4O3S/c1-28-11-9-18(10-12-28)32-19-7-8-20-21(13-19)29(16-27-20)23-14-22(24(33-23)25(26)30)31-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H2,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385914
PNG
(CHEMBL2042042)
Show SMILES C[C@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 73n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385928
PNG
(CHEMBL2042038)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1ccc(CN2CCCCC2)s1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C31H31F3N4O2S/c1-19(23-7-3-4-8-26(23)31(32,33)34)40-27-16-20(9-11-24(27)30(36)39)25-15-21(17-37-29(25)35)28-12-10-22(41-28)18-38-13-5-2-6-14-38/h3-4,7-12,15-17,19H,2,5-6,13-14,18H2,1H3,(H2,35,37)(H2,36,39)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 93n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of LCK incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385919
PNG
(CHEMBL2042031)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1ccc(CN(C)C)cc1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O2/c1-18(23-6-4-5-7-26(23)30(31,32)33)39-27-15-21(12-13-24(27)29(35)38)25-14-22(16-36-28(25)34)20-10-8-19(9-11-20)17-37(2)3/h4-16,18H,17H2,1-3H3,(H2,34,36)(H2,35,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 170n/an/an/an/an/a25



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK1 after 1 hr at room temperature by caliper method


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339799
PNG
((+/-)-4-(6-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-10-8-21(16-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation preincubated for 5 mins before addition of substrate by DELFIA assay


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385913
PNG
(CHEMBL2042032)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cccc(CN(C)C)c1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O2/c1-18(23-9-4-5-10-26(23)30(31,32)33)39-27-15-21(11-12-24(27)29(35)38)25-14-22(16-36-28(25)34)20-8-6-7-19(13-20)17-37(2)3/h4-16,18H,17H2,1-3H3,(H2,34,36)(H2,35,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339800
PNG
((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation preincubated with compound by DELFIA assay


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330575
PNG
((-)-(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxypheny...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)[C@H]1C)C(O)=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385929
PNG
(CHEMBL2042039)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1ccc(CN2CCOCC2)s1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O3S/c1-18(22-4-2-3-5-25(22)30(31,32)33)40-26-15-19(6-8-23(26)29(35)38)24-14-20(16-36-28(24)34)27-9-7-21(41-27)17-37-10-12-39-13-11-37/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,36)(H2,35,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 318n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKD2 incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339801
PNG
((R)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]im...)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339803
PNG
((+/-)-4-(5-(3-(Dimethylamino)propoxy)-1H-benzo[d]i...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OCCCN(C)C)ccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C28H29F3N4O3/c1-18(21-7-4-5-8-23(21)28(29,30)31)38-26-15-19(9-11-22(26)27(32)36)35-17-33-24-16-20(10-12-25(24)35)37-14-6-13-34(2)3/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H2,32,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330595
PNG
((+)-(3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxyphenyl)p...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)C1)C(O)=O |r|
Show InChI InChI=1S/C20H26N4O5/c1-11-10-24(6-5-13(11)20(25)26)19-18(21)22-9-14(23-19)12-7-15(27-2)17(29-4)16(8-12)28-3/h7-9,11,13H,5-6,10H2,1-4H3,(H2,21,22)(H,25,26)/t11-,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330595
PNG
((+)-(3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxyphenyl)p...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CC[C@H]([C@@H](C)C1)C(O)=O |r|
Show InChI InChI=1S/C20H26N4O5/c1-11-10-24(6-5-13(11)20(25)26)19-18(21)22-9-14(23-19)12-7-15(27-2)17(29-4)16(8-12)28-3/h7-9,11,13H,5-6,10H2,1-4H3,(H2,21,22)(H,25,26)/t11-,13+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 410n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50385922
PNG
(CHEMBL2042035)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1ccc(CN(C)C)s1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-13-17(8-10-21(24)27(33)36)22-12-18(14-34-26(22)32)25-11-9-19(38-25)15-35(2)3/h4-14,16H,15H2,1-3H3,(H2,32,34)(H2,33,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50385914
PNG
(CHEMBL2042042)
Show SMILES C[C@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 530n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339800
PNG
((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 570n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339799
PNG
((+/-)-4-(6-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-10-8-21(16-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330579
PNG
(4-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 710n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330574
PNG
(1-(3-amino-6-(3-ethylthiophen-2-yl)pyrazin-2-yl)pi...)
Show SMILES CCc1ccsc1-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C16H20N4O2S/c1-2-10-5-8-23-13(10)12-9-18-14(17)15(19-12)20-6-3-11(4-7-20)16(21)22/h5,8-9,11H,2-4,6-7H2,1H3,(H2,17,18)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 720n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 750n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of FYN incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385917
PNG
(CHEMBL2042029)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-c1nc(cnc1N)-c1ccc(CN(C)C)cc1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c1-17(21-6-4-5-7-23(21)29(30,31)32)39-25-14-20(12-13-22(25)28(34)38)26-27(33)35-15-24(36-26)19-10-8-18(9-11-19)16-37(2)3/h4-15,17H,16H2,1-3H3,(H2,33,35)(H2,34,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 790n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2-mediated C-Nap1 phosphorylation in human U2OS cells after 3 hrs by immunofluorescence micrscopy


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50385916
PNG
(CHEMBL2042136)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O2S/c1-16(20-6-4-5-7-23(20)28(29,30)31)37-24-12-18(8-9-21(24)27(33)36)22-11-19(13-34-26(22)32)25-10-17(15-38-25)14-35(2)3/h4-13,15-16H,14H2,1-3H3,(H2,32,34)(H2,33,36)/t16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 820n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 840n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of SRC incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 by microfluidic assay


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50339800
PNG
((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...)
Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 910n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation preincubated for 5 mins before addition of substrate by DELFIA assay


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50330578
PNG
(1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O
Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 940n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2 assessed as inhibition of substrate phosphorylation


J Med Chem 53: 7682-98 (2010)


Article DOI: 10.1021/jm1008727
BindingDB Entry DOI: 10.7270/Q23J3D79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.11E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ABL at 1 uM


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.17E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MET incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 137 total )  |  Next  |  Last  >>
Jump to: