Receptor
PDB id Resolution Class Description Source Keywords
5TA6 2.5 Å EC: 2.7.11.21 CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6- DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR. HOMO SAPIENS PLK1 INHIBITOR KINASE STRUCTURE-BASED DRUG DESIGN ANTITUMACTIVITY TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN AND SAR DEVELOPMENT OF 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE DERIVATIVES AS POLO-LIKE KINASE-1 INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 1311 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
79D A:1000;
Valid;
none;
ic50 = 1.5 nM
555.674 C30 H37 N9 O2 CC[C@...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TA6 2.5 Å EC: 2.7.11.21 CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6- DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR. HOMO SAPIENS PLK1 INHIBITOR KINASE STRUCTURE-BASED DRUG DESIGN ANTITUMACTIVITY TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN AND SAR DEVELOPMENT OF 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE DERIVATIVES AS POLO-LIKE KINASE-1 INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 1311 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3THB ic50 = 2 nM 3TA C23 H25 Cl N6 S Cc1c(cc(cn....
2 2OWB ic50 = 0.44 uM 626 C23 H24 N6 O2 S CN1CCN(CC1....
3 5TA6 ic50 = 1.5 nM 79D C30 H37 N9 O2 CC[C@@H]1c....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2RKU ic50 = 8 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4J53 ic50 = 2 nM 1J4 C27 H34 F3 N7 O3 CN1CCC(CC1....
3 2YAC ic50 = 0.002 uM 937 C24 H27 F3 N8 O3 CN1CCN(CC1....
4 4J52 ic50 = 3 nM 1J3 C28 H37 F N8 O3 CN1CCN(CC1....
5 3FC2 ic50 = 0.87 nM IBI C34 H50 N8 O3 CC[C@@H]1C....
6 4A4L ic50 = 0.015 uM 939 C22 H24 F3 N7 O2 Cn1cc(cc1c....
7 2OU7 ic50 = 155 uM ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 3KB7 ic50 = 0.007 uM 071 C23 H28 N8 O2 Cn1c-2c(c(....
9 3THB ic50 = 2 nM 3TA C23 H25 Cl N6 S Cc1c(cc(cn....
10 2OWB ic50 = 0.44 uM 626 C23 H24 N6 O2 S CN1CCN(CC1....
11 5TA6 ic50 = 1.5 nM 79D C30 H37 N9 O2 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: 79D; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 79D 1 1
2 R78 0.632 0.905405
3 6TB 0.423611 0.891892
4 IBI 0.412162 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: 79D; Similar ligands found: 2
No: Ligand Similarity coefficient
1 1J3 0.9038
2 1J4 0.8750
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TA6; Ligand: 79D; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 5ta6.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3GC0 AMP 27.9635
2 6YLC OXW 32.2884
3 6YLC OXW 32.2884
4 6YLC OXW 32.2884
5 1O9U ADZ 33.4286
6 4BCM T7Z 33.7989
7 4BCM T7Z 33.7989
8 3PLS ANP 38.255
9 3HMO STU 38.3041
10 3HMO STU 38.3041
11 1K3A ACP 38.4615
12 3DAK ANP 38.6207
13 4UXL 5P8 41.3043
14 2HY0 306 43.4783
15 2VN9 GVD 43.5216
16 2VN9 GVD 43.5216
17 4WNP 3RJ 45.2962
18 2A19 ANP 46.831
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