Receptor
PDB id Resolution Class Description Source Keywords
4i6b 1.8 Å EC: 2.7.11.21 SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK-2) INHIB REDUCE -SYNUCLEIN PHOSPHORYLATION IN RAT BRAIN HOMO SAPIENS POLO-LIKE KINASE-2 (PLK-2) SYNUCLEIN PARKINSONS DISEASE KINHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SELECTIVE AND BRAIN-PERMEABLE POLO-LIKE KINASE-2 (P INHIBITORS THAT REDUCE ALPHA-SYNUCLEIN PHOSPHORYLAT RAT BRAIN. CHEMMEDCHEM V. 8 1295 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
11G A:401;
 Valid;
 none;
 ic50 = 1.17 uM
260.335 C14 H20 N4 O CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I6H 1.91 Å EC: 2.7.11.21 SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK-2) INHIB REDUCE ALPHA-SYNUCLEIN PHOSPHORYLATION IN RAT BRAIN HOMO SAPIENS PARKINSON S DISEASE KINASE INHIBITOR TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK INHIBITORS THAT REDUCE ALPHA-SYNUCLEIN PHOSPHORYLAT RAT BRAIN CHEMMEDCHEM V. 8 1295 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.17 uM 11G C14 H20 N4 O CC[C@@H]1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.17 uM 11G C14 H20 N4 O CC[C@@H]1C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.17 uM 11G C14 H20 N4 O CC[C@@H]1C....
5 2RKU ic50 = 8 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
6 4J53 ic50 = 2 nM 1J4 C27 H34 F3 N7 O3 CN1CCC(CC1....
7 2YAC ic50 = 0.002 uM 937 C24 H27 F3 N8 O3 CN1CCN(CC1....
8 4J52 ic50 = 3 nM 1J3 C28 H37 F N8 O3 CN1CCN(CC1....
9 3FC2 ic50 = 0.87 nM IBI C34 H50 N8 O3 CC[C@@H]1C....
10 4A4L ic50 = 0.015 uM 939 C22 H24 F3 N7 O2 Cn1cc(cc1c....
11 2OU7 ic50 = 155 uM ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 3KB7 ic50 = 0.007 uM 071 C23 H28 N8 O2 Cn1c-2c(c(....
13 3THB ic50 = 2 nM 3TA C23 H25 Cl N6 S Cc1c(cc(cn....
14 2OWB ic50 = 0.44 uM 626 C23 H24 N6 O2 S CN1CCN(CC1....
15 5TA6 ic50 = 1.5 nM 79D C30 H37 N9 O2 CC[C@@H]1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 11G; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 11G 1 1
2 1D1 0.4875 0.944444
3 1C8 0.419355 0.864407
Similar Ligands (3D)
Ligand no: 1; Ligand: 11G; Similar ligands found: 44
No: Ligand Similarity coefficient
1 M4B 0.9094
2 96R 0.8988
3 8WZ 0.8964
4 QZ8 0.8964
5 25O 0.8950
6 96U 0.8930
7 2AN 0.8920
8 TQU 0.8910
9 T6Z 0.8834
10 IBM 0.8826
11 3Y7 0.8808
12 P9I 0.8789
13 1X8 0.8786
14 XZ8 0.8786
15 JR2 0.8779
16 EYA 0.8773
17 GTZ 0.8756
18 KLK 0.8748
19 IPD 0.8735
20 6PB 0.8709
21 IBC 0.8699
22 2NJ 0.8694
23 1U7 0.8694
24 2LX 0.8683
25 UXH 0.8683
26 JAK 0.8681
27 61O 0.8679
28 89J 0.8677
29 NPL 0.8642
30 NBG 0.8636
31 5M8 0.8631
32 CPW 0.8631
33 64E 0.8631
34 CG8 0.8621
35 NYJ 0.8606
36 PVK 0.8596
37 OUB 0.8590
38 EVO 0.8586
39 CGW 0.8577
40 774 0.8571
41 PVQ 0.8561
42 XFE 0.8558
43 A1Y 0.8553
44 5OF 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I6H; Ligand: 1C8; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4i6h.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2XVD AS6 31.7881
2 4P5Z Q7M 35.0649
3 6X3N 5WE 37.6384
4 6X3N ULV 37.6384
5 4CLI 5P8 43.5065
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