Receptor
PDB id Resolution Class Description Source Keywords
5N9S 2.3 Å EC: 2.7.12.1 TTK KINASE DOMAIN IN COMPLEX WITH BAY 1161909 HOMO SAPIENS KINASE INHIBITOR MITOSIS MPS1 TRANSFERASE
Ref.: TARGET RESIDENCE TIME-GUIDED OPTIMIZATION ON TTK KI RESULTS IN INHIBITORS WITH POTENT ANTI-PROLIFERATIV ACTIVITY. J. MOL. BIOL. V. 429 2211 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8QW A:901;
Valid;
none;
Kd = 2.4 nM
559.611 C29 H26 F N5 O4 S C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N87 2.29 Å EC: 2.7.12.1 TTK KINASE DOMAIN IN COMPLEX WITH NTRC 0066-0 HOMO SAPIENS KINASE INHIBITOR MITOSIS MPS1 TRANSFERASE
Ref.: TARGET RESIDENCE TIME-GUIDED OPTIMIZATION ON TTK KI RESULTS IN INHIBITORS WITH POTENT ANTI-PROLIFERATIV ACTIVITY. J. MOL. BIOL. V. 429 2211 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5N9S Kd = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
2 5N87 Kd = 0.56 nM N66 C33 H39 N7 O2 CCc1cccc(c....
3 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
4 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
5 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
6 5N93 Kd = 2.2 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
7 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
8 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
9 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
10 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
11 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
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: 8QW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8QW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8QW; 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 : 5N87; Ligand: N66; Similar sites found with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 5n87.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 32.5879
2 5LVP ATP 34.0836
3 5LVP ATP 34.0836
4 5LVP ATP 34.0836
5 6VRF ADP 34.1137
6 4H3P ANP 36.4641
7 4H3P ANP 36.4641
8 5HVJ ANP 37.6997
9 5WNL STU 38.6581
10 5WNL STU 38.6581
11 2B9J ADP 39.2971
12 2B9H ADP 39.2971
13 2B9I ADP 39.2971
14 3V8S 0HD 39.9361
15 3V8S 0HD 39.9361
16 3V8S 0HD 39.9361
17 3V8S 0HD 39.9361
18 3M2W L8I 40.4682
19 3KN5 ANP 41.853
20 4CFU 2WC 41.9142
21 4CFU 2WC 41.9142
22 6GUE FB8 42.053
23 4BCM T7Z 42.1927
24 4BCN T9N 42.3333
25 4Y8D 49J 42.492
26 2PVF ACP 42.492
27 1U5R ATP 43.77
28 1U5R ATP 43.77
29 5HQ0 LZ9 44.0397
30 2YAB AMP 44.0895
31 5JZJ AN2 44.4444
32 2VN9 GVD 44.5183
33 2VN9 GVD 44.5183
34 3C0G 3AM 45.0479
35 3SRV S19 45.1264
36 3GGF GVD 45.1827
37 3GGF GVD 45.1827
38 3GGF GVD 45.1827
39 3GGF GVD 45.1827
40 4AU8 Z3R 45.2703
41 4AU8 Z3R 45.2703
42 4AU8 Z3R 45.2703
43 4AU8 Z3R 45.2703
44 4WNP 3RJ 45.2962
45 1PHK ATP 45.302
46 6YLC OXW 45.3674
47 3DAK ANP 45.5172
48 1V0O INR 45.8333
49 4C2W ANP 45.8781
50 1UNH IXM 45.8904
51 3O0G 3O0 45.8904
52 6QF4 ADP 47.2843
53 4DC2 ADE 47.2843
54 6QAV HVH 49.6429
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