Receptor
PDB id Resolution Class Description Source Keywords
2YAC 2.2 Å EC: 2.7.11.21 CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH NMS- HOMO SAPIENS TRANSFERASE ATP-BINDING CELL CYCLE CELL DIVISION MITOSISNUCLEOTIDE-BINDING NUCLEUS
Ref.: NMS-P937, A 4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLI DERIVATIVE AS POTENT AND SELECTIVE POLO-LIKE KINASE INHIBITOR. BIOORG.MED.CHEM.LETT. V. 21 2969 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
937 A:501;
Valid;
none;
ic50 = 0.002 uM
532.518 C24 H27 F3 N8 O3 CN1CC...
TLA A:503;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
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
3FC2 2.45 Å EC: 2.7.11.21 PLK1 IN COMPLEX WITH BI6727 HOMO SAPIENS PROTEIN KINASE ATP-BINDING CELL CYCLE CELL DIVISION KINAMITOSIS NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: BI 6727, A POLO-LIKE KINASE INHIBITOR WITH IMPROVED PHARMACOKINETIC PROFILE AND BROAD ANTITUMOR ACTIVIT CLIN.CANCER RES. V. 15 3094 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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(....
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: 937; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 937 1 1
2 071 0.651786 0.839506
3 939 0.479675 0.82716
4 C5N 0.446043 0.819277
5 MH4 0.411765 0.765432
Similar Ligands (3D)
Ligand no: 1; Ligand: 937; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FC2; Ligand: IBI; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 3fc2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2BPM 529 32.6861
2 5DBX ANP 34.7561
3 1O9U ADZ 35.5224
4 4BCM T7Z 36.1194
5 4CFU 2WC 36.1194
6 6LUB EUX 36.1775
7 4H3P ANP 41.4925
8 2VN9 GVD 43.5216
9 2A19 ANP 46.831
Pocket No.: 2; Query (leader) PDB : 3FC2; Ligand: IBI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3fc2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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