Receptor
PDB id Resolution Class Description Source Keywords
4I5P 1.74 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 PARKINSON-prime S DISEASE INHIBITOR 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
1D1 A:401;
Valid;
none;
ic50 = 0.377 uM
325.408 C18 H23 N5 O CC[C@...
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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 5 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 = 1.45 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 3 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 = 1.45 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 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 = 1.45 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 = 0.003 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 = 140 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 = 0.34 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
Ligand no: 1; Ligand: 1D1; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 1D1 1 1
2 11G 0.4875 0.944444
3 1C8 0.464646 0.883333
4 R78 0.429825 0.746479
5 6TB 0.426087 0.757143
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: 3
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 4CLI 5P8 43.5065
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