Receptor
PDB id Resolution Class Description Source Keywords
3THB 2.5 Å EC: 2.7.11.21 STRUCTURE OF PLK1 KINASE DOMAIN IN COMPLEX WITH A BENZOLACTA INHIBITOR HOMO SAPIENS KINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A POTENT AND ORALLY BIOAVAILABLE BENZOLACTAM-DERIVED INHIBITOR OF POLO-LIKE KINASE 1 (MLN0905). J.MED.CHEM. V. 55 197 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TA A:1;
Valid;
none;
ic50 = 2 nM
453.003 C23 H25 Cl N6 S Cc1c(...
ZN A:502;
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 5 families.
1 3THB ic50 = 2 nM 3TA C23 H25 Cl N6 S Cc1c(cc(cn....
2 2OWB ic50 = 0.34 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 3 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 = 0.003 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 = 140 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 = 0.34 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 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: 3TA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3TA 1 1
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: 15
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 1O9U ADZ 33.4286
3 4BCM T7Z 33.7989
4 4BCM T7Z 33.7989
5 3PLS ANP 38.255
6 3HMO STU 38.3041
7 3HMO STU 38.3041
8 1K3A ACP 38.4615
9 3DAK ANP 38.6207
10 4UXL 5P8 41.3043
11 2HY0 306 43.4783
12 2VN9 GVD 43.5216
13 2VN9 GVD 43.5216
14 4WNP 3RJ 45.2962
15 2A19 ANP 46.831
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