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Compile Data Set for Download or QSAR

Found 275 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase NEK2' AND taxid = 9606   
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 NEK2


(Homo sapiens)
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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>9.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant NEK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50224883
PNG
(7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
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>9.24E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347865
PNG
(CHEMBL1802383)
Show SMILES Cc1nc[nH]c1C=C1C(=O)Nc2ccc(cc12)C(=O)CCl
Show InChI InChI=1S/C15H12ClN3O2/c1-8-13(18-7-17-8)5-11-10-4-9(14(20)6-16)2-3-12(10)19-15(11)21/h2-5,7H,6H2,1H3,(H,17,18)(H,19,21)
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n/an/a 20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50385916
PNG
(CHEMBL2042136)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)c1ccccc1C(F)(F)F
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50385916
PNG
(CHEMBL2042136)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)c1ccccc1C(F)(F)F
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347864
PNG
(CHEMBL1802382)
Show SMILES ClCC(=O)c1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C14H10ClN3O2/c15-5-13(19)8-1-2-12-10(3-8)11(14(20)18-12)4-9-6-16-7-17-9/h1-4,6-7H,5H2,(H,16,17)(H,18,20)
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n/an/a 60n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50329198
PNG
(2-(ethyl((5-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1...)
Show SMILES CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1)C(C)(C)CO
Show InChI InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
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n/an/a>100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50335188
PNG
(CHEMBL1650545 | CHEMBL1650551 | N-[3-[(3,3-Difluor...)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1)-c1cn[nH]c1
Show InChI InChI=1S/C18H18F2N8S/c1-11-8-28-14(12-5-22-23-6-12)7-21-17(28)16(24-11)25-15-4-13(26-29-15)9-27-3-2-18(19,20)10-27/h4-8H,2-3,9-10H2,1H3,(H,22,23)(H,24,25)
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n/an/a>100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50335188
PNG
(CHEMBL1650545 | CHEMBL1650551 | N-[3-[(3,3-Difluor...)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1)-c1cn[nH]c1
Show InChI InChI=1S/C18H18F2N8S/c1-11-8-28-14(12-5-22-23-6-12)7-21-17(28)16(24-11)25-15-4-13(26-29-15)9-27-3-2-18(19,20)10-27/h4-8H,2-3,9-10H2,1H3,(H,22,23)(H,24,25)
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n/an/a>100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347866
PNG
(CHEMBL1802384)
Show SMILES CCc1nc(C)c(C=C2C(=O)Nc3ccc(cc23)C(=O)CCl)[nH]1
Show InChI InChI=1S/C17H16ClN3O2/c1-3-16-19-9(2)14(20-16)7-12-11-6-10(15(22)8-18)4-5-13(11)21-17(12)23/h4-7H,3,8H2,1-2H3,(H,19,20)(H,21,23)
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n/an/a 130n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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n/an/a 160n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/a 274n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Nek2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50315888
PNG
(CHEMBL1090360 | N-(3-(5-(2-(3-morpholinophenylamin...)
Show SMILES O=C(Cc1ccccc1)Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2cccc(c2)N2CCOCC2)n1
Show InChI InChI=1S/C33H29N7O2S/c41-29(20-23-6-2-1-3-7-23)35-25-9-4-8-24(21-25)30-31(40-16-19-43-33(40)38-30)28-12-13-34-32(37-28)36-26-10-5-11-27(22-26)39-14-17-42-18-15-39/h1-13,16,19,21-22H,14-15,17-18,20H2,(H,35,41)(H,34,36,37)
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n/an/a 310n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NeK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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n/an/a 360n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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n/an/a 380n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347870
PNG
(CHEMBL1802869)
Show SMILES Cc1nc[nH]c1C=C1C(=O)Nc2ccc(NC(=O)C#C)cc12
Show InChI InChI=1S/C16H12N4O2/c1-3-15(21)19-10-4-5-13-11(6-10)12(16(22)20-13)7-14-9(2)17-8-18-14/h1,4-8H,2H3,(H,17,18)(H,19,21)(H,20,22)
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n/an/a 390n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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n/an/a 570n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347869
PNG
(CHEMBL1802388)
Show SMILES O=C(Nc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1)C#C
Show InChI InChI=1S/C15H10N4O2/c1-2-14(20)18-9-3-4-13-11(5-9)12(15(21)19-13)6-10-7-16-8-17-10/h1,3-8H,(H,16,17)(H,18,20)(H,19,21)
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n/an/a 620n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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n/an/a 660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 661n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Nek2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347863
PNG
(CHEMBL1802870)
Show SMILES CCc1nc(C)c(C=C2C(=O)Nc3ccc(NC(=O)C#C)cc23)[nH]1
Show InChI InChI=1S/C18H16N4O2/c1-4-16-19-10(3)15(21-16)9-13-12-8-11(20-17(23)5-2)6-7-14(12)22-18(13)24/h2,6-9H,4H2,1,3H3,(H,19,21)(H,20,23)(H,22,24)
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n/an/a 770n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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
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
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50347868
PNG
(CHEMBL1802387)
Show SMILES O=C(Nc1ccc2NC(=O)\C(=C/c3ccc[nH]3)c2c1)C#C
Show InChI InChI=1S/C16H11N3O2/c1-2-15(20)18-11-5-6-14-12(9-11)13(16(21)19-14)8-10-4-3-7-17-10/h1,3-9,17H,(H,18,20)(H,19,21)/b13-8-
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n/an/a 920n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Nek2 in using [gamma-32P] ATP


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase NEK2


(Homo sapiens)
BDBM50222913
PNG
(4'-{5-[4-(isopropylamino-methyl)-phenylamino]-2H-p...)
Show SMILES CC(C)NCc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29)
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n/an/a 1.04E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NEK2


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK2


(Homo sapiens)
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)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


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