Receptor
PDB id Resolution Class Description Source Keywords
5LXC 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DYRK2 IN COMPLEX WITH EHT 5372 (COMPOUN HOMO SAPIENS TRANSFERASE KINASE INHIBITOR UNUSUAL BINDING MODE STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: AN UNUSUAL BINDING MODEL OF THE METHYL 9-ANILINOTHIAZOLO[5,4-F] QUINAZOLINE-2-CARBIMIDATES 1610 AND EHT 5372) CONFERS HIGH SELECTIVITY FOR DUAL-SPECIFICITY TYROSINE PHOSPHORYLATION-REGULATED J. MED. CHEM. V. 59 10315 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:505;
B:504;
A:503;
A:504;
B:502;
A:502;
A:509;
A:507;
B:503;
A:508;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
7AA A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 10.8 nM
404.273 C17 H11 Cl2 N5 O S COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZTN 2.5 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF HUMAN DYRK2 IN COMPLEX WITH CURCUMI HOMO SAPIENS INHIBITOR OF KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: ANCIENT DRUG CURCUMIN IMPEDES 26S PROTEASOME ACTIVI DIRECT INHIBITION OF DUAL-SPECIFICITY TYROSINE-REGU KINASE 2. PROC. NATL. ACAD. SCI. V. 115 8155 2018 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 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 (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
17 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
18 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
19 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
20 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
21 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
22 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
23 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
24 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
25 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
26 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
27 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
28 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
29 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
30 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
31 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
32 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
34 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
35 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7AA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7AA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZTN; Ligand: CUR; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5ztn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3TKI S25 33.4365
2 3C0G 3AM 41.0256
3 3PE2 E1B 46.8843
4 6P5S 3NG 50
Pocket No.: 2; Query (leader) PDB : 5ZTN; Ligand: CUR; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5ztn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6CMJ F6J 33.3333
2 6CMJ F6J 33.3333
3 3TKI S25 33.4365
4 4TWP AXI 33.9483
5 3C0G 3AM 41.0256
6 3PE2 E1B 46.8843
7 6P5S 3NG 50
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