Receptor
PDB id Resolution Class Description Source Keywords
2XK3 2.2 Å EC: 2.7.11.1 STRUCTURE OF NEK2 BOUND TO AMINOPYRAZINE COMPOUND 35 HOMO SAPIENS TRANSFERASE CENTROSOME MITOSIS
Ref.: AMINOPYRAZINE INHIBITORS BINDING TO AN UNUSUAL INAC CONFORMATION OF THE MITOTIC KINASE NEK2: SAR AND ST CHARACTERIZATION. J.MED.CHEM. V. 53 7682 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1281;
A:1282;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
XK3 A:1280;
Valid;
none;
submit data
331.433 C17 H21 N3 O2 S CCc1c...
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: XK3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XK3 1 1
2 EQH 0.648649 0.918367
Similar Ligands (3D)
Ligand no: 1; Ligand: XK3; Similar ligands found: 17
No: Ligand Similarity coefficient
1 3DL 0.9202
2 WI2 0.9180
3 C95 0.8925
4 LLX 0.8811
5 L7A 0.8803
6 VGK 0.8768
7 3DV 0.8725
8 T3M 0.8721
9 DN8 0.8661
10 7FC 0.8661
11 3G5 0.8637
12 BX1 0.8632
13 WWZ 0.8625
14 8JS 0.8613
15 B5T 0.8554
16 4VQ 0.8553
17 KQP 0.8516
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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