Receptor
PDB id Resolution Class Description Source Keywords
5EH0 2.18 Å EC: 2.-.-.- RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MON SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATIA PPROACH SYNTHETIC CONSTRUCT 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:802;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
5NW A:801;
Valid;
none;
Ki = 0.0005 uM
417.507 C23 H27 N7 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EH0 2.18 Å EC: 2.-.-.- RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MON SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATIA PPROACH SYNTHETIC CONSTRUCT 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HMP ic50 = 38.41 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO ic50 = 0.102 uM STU C28 H26 N4 O3 C[C@@]12[C....
3 5N9S ic50 = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
4 5N87 ic50 = 0.9 nM N66 C33 H39 N7 O2 CCc1cccc(c....
5 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
6 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
7 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
8 5N93 Ki = 7.7 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
9 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
10 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
11 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
12 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
13 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
14 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
15 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
16 5N84 ic50 = 6.7 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
17 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
18 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
19 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HMP ic50 = 38.41 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO ic50 = 0.102 uM STU C28 H26 N4 O3 C[C@@]12[C....
3 5N9S ic50 = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
4 5N87 ic50 = 0.9 nM N66 C33 H39 N7 O2 CCc1cccc(c....
5 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
6 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
7 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
8 5N93 Ki = 7.7 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
9 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
10 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
11 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
12 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
13 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
14 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
15 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
16 5N84 ic50 = 6.7 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
17 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
18 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
19 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5NW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5NW 1 1
2 5OE 0.686047 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EH0; Ligand: 5NW; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5eh0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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