Receptor
PDB id Resolution Class Description Source Keywords
6K0J 2.35 Å EC: 2.7.12.1 THE CO-CRYSTAL STRUCTURE OF DYRK2 WITH A SMALL MOLECULE INHI HOMO SAPIENS KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: INHIBITION OF DUAL-SPECIFICITY TYROSINE PHOSPHORYLATION-REGULATED KINASE 2 PERTURBS 26S PROTEASOME-ADDICTED NEOPLASTIC PROGRESSION. PROC.NATL.ACAD.SCI.USA V. 116 24881 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CQO A:601;
 Valid;
 none;
 ic50 = 13 nM
328.429 C18 H20 N2 O2 S COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6K0J 2.35 Å EC: 2.7.12.1 THE CO-CRYSTAL STRUCTURE OF DYRK2 WITH A SMALL MOLECULE INHI HOMO SAPIENS KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: INHIBITION OF DUAL-SPECIFICITY TYROSINE PHOSPHORYLATION-REGULATED KINASE 2 PERTURBS 26S PROTEASOME-ADDICTED NEOPLASTIC PROGRESSION. PROC.NATL.ACAD.SCI.USA V. 116 24881 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5ZTN ic50 = 5 nM CUR C21 H20 O6 COc1cc(ccc....
2 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
3 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5A4T ic50 = 1.3 uM AJG C10 H7 N3 O S CC(=O)N=C1....
2 5A4Q ic50 = 2.9 uM Y3L C9 H7 Cl N2 O S CC(=O)Nc1n....
3 6EIQ Ki = 383 nM B6Z C22 H25 N5 O2 S CN1CCN(CC1....
4 6EIF Ki = 104 nM B5T C18 H14 N4 O2 S c1cc(cnc1)....
5 6A1F ic50 = 0.33 uM 9OF C15 H17 N3 O CC1(Cc2cc(....
6 5A3X ic50 = 0.8 uM QIV C9 H8 N2 O2 S CC(=O)Nc1n....
7 4YLK ic50 = 0.18 uM 4E2 C16 H8 Cl I N2 O2 c1cc2c3c(c....
8 6A1G ic50 = 0.054 uM 9OL C21 H26 N4 CC1(Cc2cc(....
9 6EIL - B6B C17 H15 N5 O2 COc1ccc(cc....
10 6EIS Ki = 252 nM B6N C22 H12 F4 N4 O c1cc2c(cc1....
11 4MQ1 - 2C3 C25 H22 Cl2 N6 O4 COc1ncc2c(....
12 6EIJ Ki = 1680 nM B5Z C23 H26 N6 O3 S c1cc(cc(c1....
13 4YLL ic50 = 0.12 uM 4E3 C16 H8 Br I N2 O2 c1cc2c3c(c....
14 6EIR Ki = 575 nM B6H C25 H30 N6 O3 S CCC(=O)Nc1....
15 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
16 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
17 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
18 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
19 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
20 6YU1 - KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
21 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
22 6YTW Kd = 7.78 uM EAE C13 H15 N O2 S CCN1c2cc(c....
23 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
24 6YTG Ki = 0.136 uM KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
25 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
26 6ZLN Ki = 0.036 uM PKB C20 H17 F3 N6 O2 CCOc1ccc2c....
27 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
28 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
29 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
30 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
31 6YTA Ki = 0.229 uM IYZ C18 H18 N4 O CC(=O)c1cc....
32 6YTE Kd = 0.075 uM EAE C13 H15 N O2 S CCN1c2cc(c....
33 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
34 7AK3 - RH8 C21 H21 F N8 CN1CCN(CC1....
35 6YTI - 7A7 C18 H14 F N5 O2 S [H]/N=C(c1....
36 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
37 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
38 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
39 6TW2 - V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
40 6YTD Ki = 0.671 uM EAE C13 H15 N O2 S CCN1c2cc(c....
41 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
42 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
45 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CQO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CQO 1 1
2 9MT 0.415584 0.673077
Similar Ligands (3D)
Ligand no: 1; Ligand: CQO; Similar ligands found: 4
No: Ligand Similarity coefficient
1 PK3 0.9079
2 2MQ 0.8973
3 RBF 0.8734
4 RS3 0.8686
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6K0J; Ligand: CQO; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 6k0j.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 19.5719
2 6JKM ADP 25.9939
3 6PJX SGV 28.7462
4 3KN5 ANP 31.0769
5 3KN5 ANP 31.0769
6 7JNT VFA 31.4985
7 7JNT VFA 31.4985
8 3RWP ABQ 31.5113
9 3RWP ABQ 31.5113
10 5IZF 6J9 AZ1 DAR ACA DAR NH2 32.4159
11 6VRF ADP 32.4415
12 6QF4 ADP 32.7217
13 4WNP 3RJ 33.4495
14 4NW6 2NS 34.9845
15 2Z7R STU 36.1371
16 2V7O DRN 43.4251
17 2JLD AG1 46.1774
18 5H8E 5Y3 47.1471
19 5H8E 5Y3 47.1471
20 3PTG 932 47.4006
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