Receptor
PDB id Resolution Class Description Source Keywords
6A1G 2.15 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF HUMAN DYRK1A IN COMPLEX WITH COMPOUND 3 HOMO SAPIENS DYRK1A TRANSFERASE
Ref.: DISCOVERY OF DS42450411 AS A POTENT ORALLY ACTIVE H PRODUCTION INHIBITOR: DESIGN AND OPTIMIZATION OF NO 4-AMINOPYRIMIDINE DERIVATIVES. BIOORG. MED. CHEM. LETT. V. 28 3333 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9OL A:801;
B:801;
 Valid;
Valid;
 none;
none;
 ic50 = 0.054 uM
334.458 C21 H26 N4 CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6A1G 2.15 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF HUMAN DYRK1A IN COMPLEX WITH COMPOUND 3 HOMO SAPIENS DYRK1A TRANSFERASE
Ref.: DISCOVERY OF DS42450411 AS A POTENT ORALLY ACTIVE H PRODUCTION INHIBITOR: DESIGN AND OPTIMIZATION OF NO 4-AMINOPYRIMIDINE DERIVATIVES. BIOORG. MED. CHEM. LETT. V. 28 3333 2018
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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....
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: 9OL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9OL 1 1
2 9OF 0.52 0.614035
Similar Ligands (3D)
Ligand no: 1; Ligand: 9OL; Similar ligands found: 11
No: Ligand Similarity coefficient
1 GVJ 0.9047
2 SAQ 0.9015
3 GJW 0.8996
4 JP3 0.8796
5 IDE 0.8706
6 0RB 0.8684
7 PQD 0.8680
8 7JB 0.8672
9 TQT 0.8668
10 CHJ 0.8629
11 9X0 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6A1G; Ligand: 9OL; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6a1g.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3KN5 ANP 31.3846
2 1OUK 084 36.1111
3 2BPM 529 48.8673
4 2BPM 529 48.8673
Pocket No.: 2; Query (leader) PDB : 6A1G; Ligand: 9OL; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 6a1g.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 4.44444
2 6AC9 ANP 4.44444
3 6JKM ADP 25.5132
4 5LPZ ADP 26.8072
5 4XH0 ADP 26.9444
6 2CSN CKI 27.9461
7 3V8S 0HD 29.4444
8 3V8S 0HD 29.4444
9 3V8S 0HD 29.4444
10 3V8S 0HD 29.4444
11 2YAB AMP 29.4444
12 3C0G 3AM 29.9145
13 5LPB ADP 30.0676
14 4N70 2HX 30.1829
15 4OTH DRN 30.2053
16 2VN9 GVD 30.5648
17 2VN9 GVD 30.5648
18 3BU5 ATP 30.719
19 6GZD LCI 30.8333
20 3KN5 ANP 31.3846
21 3KN5 ANP 31.3846
22 5DBX ANP 31.7073
23 3TXO 07U 31.728
24 3TXO 07U 31.728
25 5HVJ ANP 31.746
26 6QF4 ADP 31.8043
27 5IZF 6J9 AZ1 DAR ACA DAR NH2 32.1937
28 6F3G CJN 32.5424
29 3M2W L8I 33.7793
30 2ZV2 609 33.8926
31 6VRF ADP 34.1137
32 3SRV S19 36.1011
33 1OUK 084 36.1111
34 1PHK ATP 36.2416
35 2YAK OSV 36.4912
36 6XX7 ANP 36.5497
37 5A6N U7E 36.7491
38 4NST AF3 36.7521
39 3DAK ANP 36.8966
40 3DAK ANP 36.8966
41 5EFQ ADP 37.1758
42 4YZN 4K5 37.2822
43 3RWP ABQ 37.9421
44 5LVP ATP 37.9421
45 2A19 ANP 38.3803
46 4WNP 3RJ 39.3728
47 1Q8Y ADE 39.4444
48 4H3P ANP 43.0556
49 4H3P ANP 43.0556
50 4UX9 ANP 43.3333
51 4NM5 ADP 45
52 3ZRM ZRM 45.2778
53 3ZRM ZRM 45.2778
54 1O9U ADZ 47.1429
55 4CFU 2WC 49.835
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