Receptor
PDB id Resolution Class Description Source Keywords
4D2S 2.5 Å EC: 2.7.12.1 HUMAN TTK IN COMPLEX WITH A DYRK1B INHIBITOR HOMO SAPIENS TRANSFERASE ONCOLOGY
Ref.: DISCOVERY AND OPTIMIZATION OF A NOVEL SERIES OF DYR KINASE INHIBITORS TO EXPLORE A MEK RESISTANCE HYPOT J.MED.CHEM. V. 58 2834 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DYK A:1794;
Valid;
none;
ic50 = 0.02 uM
430.502 C24 H26 N6 O2 CN1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EH0 2.18 Å EC: 2.7.12.1 RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MON SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATIA PPROACH HOMO SAPIENS SPINDLE ASSEMBLY CHECKPOINT (SAC) ONCOLOGY TARGET PYRIDO[3D]PYRIMIDINE BASED INHIBITORS SELECTIVE AGAINST MPS1 TRANS
Ref.: RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITO MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE HYBRIDIZATION APPROACH. J.MED.CHEM. V. 59 3671 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6H3K Ki = 0.11 mM FMW C24 H30 N8 O CCOc1cc(cc....
2 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
3 6TNC ic50 = 17 nM O23 C21 H19 N5 O S c1cc(sc1)C....
4 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
5 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
6 5N84 Kd = 11 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
7 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
8 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HMP Kd = 3.24 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO Kd = 30.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
3 6H3K Ki = 0.11 mM FMW C24 H30 N8 O CCOc1cc(cc....
4 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
5 6TNC ic50 = 17 nM O23 C21 H19 N5 O S c1cc(sc1)C....
6 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
7 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
8 5N84 Kd = 11 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
9 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
10 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
11 5N9S Kd = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
12 5N87 Kd = 0.56 nM N66 C33 H39 N7 O2 CCc1cccc(c....
13 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
14 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
15 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
16 5N93 Kd = 2.2 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
17 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
18 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
19 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
20 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
21 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HMP Kd = 3.24 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO Kd = 30.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
3 6H3K Ki = 0.11 mM FMW C24 H30 N8 O CCOc1cc(cc....
4 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
5 6TNC ic50 = 17 nM O23 C21 H19 N5 O S c1cc(sc1)C....
6 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
7 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
8 5N84 Kd = 11 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
9 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
10 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
11 5N9S Kd = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
12 5N87 Kd = 0.56 nM N66 C33 H39 N7 O2 CCc1cccc(c....
13 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
14 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
15 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
16 5N93 Kd = 2.2 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
17 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
18 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
19 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
20 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
21 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DYK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DYK 1 1
2 AU5 0.491228 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: DYK; 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 : 5EH0; Ligand: 5NW; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5eh0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3G CJN 34.0502
2 2VN9 GVD 46.2366
Pocket No.: 2; Query (leader) PDB : 5EH0; Ligand: 5NW; 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: 5eh0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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