Receptor
PDB id Resolution Class Description Source Keywords
5m51 1.9 Å EC: 2.7.11.1 NEK2 BOUND TO ARYLAMINOPURINE COMPOUND 8 HOMO SAPIENS PROTEIN KINASE INHIBITOR CENTROSOME SEPARATION TRANSFERASINHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF PURINE-BASED PROBES FOR NEK2 INHIBITION. ONCOTARGET V. 8 19089 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NU6 A:301;
Valid;
none;
ic50 = 19 uM
366.417 C19 H22 N6 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A4X 2.4 Å EC: 2.7.11.1 NEK2-EDE BOUND TO CCT248662 HOMO SAPIENS TRANSFERASE PROTEIN KINASE MITOSIS
Ref.: DESIGN OF POTENT AND SELECTIVE HYBRID INHIBITORS OF MITOTIC KINASE NEK2: STRUCTURE-ACTIVITY RELATIONSHI STRUCTURAL BIOLOGY, AND CELLULAR ACTIVITY. J.MED.CHEM. V. 55 3228 2012
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 1.18 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.36 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
11 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
12 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
14 6SK9 ic50 = 1.42 uM F9N C23 H33 N7 O3 S CN(C)CCCNS....
15 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
16 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
17 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
18 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
19 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
20 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
21 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
22 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
23 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 1.18 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.36 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
11 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
12 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
14 6SK9 ic50 = 1.42 uM F9N C23 H33 N7 O3 S CN(C)CCCNS....
15 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
16 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
17 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
18 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
19 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
20 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
21 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
22 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
23 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 1.18 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.36 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NU6; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 NU6 1 1
2 N41 0.738095 1
3 N76 0.727273 0.702703
4 4SP 0.633333 0.702703
5 N20 0.632184 0.927273
6 NU5 0.523364 0.653846
7 CMG 0.505882 0.943396
8 7GJ 0.5 0.822581
9 6CP 0.441176 0.844828
10 2A6 0.4 0.907407
Similar Ligands (3D)
Ligand no: 1; Ligand: NU6; Similar ligands found: 1
No: Ligand Similarity coefficient
1 IAA 0.8640
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A4X; Ligand: JUP; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4a4x.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1O9U ADZ 36.5591
2 3ZRM ZRM 36.9176
3 4NM5 ADP 37.276
4 5LPZ ADP 38.3513
5 5LPB ADP 38.3513
6 1Y57 MPZ 40.8602
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