Receptor
PDB id Resolution Class Description Source Keywords
4NFN 1.42 Å EC: 2.7.11.1 HUMAN TAU TUBULIN KINASE 1 (TTBK1) COMPLEXED WITH 3-({5-[(4- METHYLPIPERIDIN-1-YL)METHYL]PYRROLO[2,1-F][1,2,4]TRIAZIN-4-5 -BROMOPHENOL HOMO SAPIENS PROTEIN KINASE PHOSPHOTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: THE STRUCTURE OF HUMAN TAU-TUBULIN KINASE 1 BOTH IN FORM AND IN COMPLEX WITH AN INHIBITOR. ACTA CRYSTALLOGR F STRUCT V. 70 173 2014 BIOL COMMUN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:402;
A:404;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2KC A:401;
Valid;
none;
ic50 = 120 nM
431.33 C19 H23 Br N6 O CC1(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NFN 1.42 Å EC: 2.7.11.1 HUMAN TAU TUBULIN KINASE 1 (TTBK1) COMPLEXED WITH 3-({5-[(4- METHYLPIPERIDIN-1-YL)METHYL]PYRROLO[2,1-F][1,2,4]TRIAZIN-4-5 -BROMOPHENOL HOMO SAPIENS PROTEIN KINASE PHOSPHOTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: THE STRUCTURE OF HUMAN TAU-TUBULIN KINASE 1 BOTH IN FORM AND IN COMPLEX WITH AN INHIBITOR. ACTA CRYSTALLOGR F STRUCT V. 70 173 2014 BIOL COMMUN
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BTJ Kd = 25 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
3 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
5 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
6 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
7 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
8 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
9 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
10 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
11 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
12 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
13 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
15 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
16 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
17 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
18 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
19 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
20 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
21 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
22 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
24 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2KC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2KC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NFN; Ligand: 2KC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4nfn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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