Receptor
PDB id Resolution Class Description Source Keywords
3ZRM 2.49 Å EC: 2.7.11.26 IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK- 3BETA INHIBITORS HOMO SAPIENS TRANSFERASE-PEPTIDE COMPLEX KINASE
Ref.: IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK-3BETA INHIBITORS. BIOORG.MED.CHEM.LETT. V. 21 4823 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1387;
B:1388;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1384;
A:1385;
A:1386;
B:1385;
B:1386;
B:1387;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZRM A:1388;
B:1389;
Valid;
Valid;
none;
none;
ic50 = 0.13 uM
320.365 C18 H12 N2 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZRM 2.49 Å EC: 2.7.11.26 IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK- 3BETA INHIBITORS HOMO SAPIENS TRANSFERASE-PEPTIDE COMPLEX KINASE
Ref.: IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK-3BETA INHIBITORS. BIOORG.MED.CHEM.LETT. V. 21 4823 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ZRL ic50 = 0.16 uM ZRL C12 H7 Br N2 O S c1cnccc1c2....
2 3ZRM ic50 = 0.13 uM ZRM C18 H12 N2 O2 S c1cc(ccc1C....
3 4AFJ ic50 = 0.4 uM SJJ C17 H15 N3 O3 COc1ccc(cc....
4 3ZRK ic50 = 0.13 uM ZRK C12 H8 N2 O2 c1cnccc1c2....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZRL ic50 = 0.16 uM ZRL C12 H7 Br N2 O S c1cnccc1c2....
2 3ZRM ic50 = 0.13 uM ZRM C18 H12 N2 O2 S c1cc(ccc1C....
3 4AFJ ic50 = 0.4 uM SJJ C17 H15 N3 O3 COc1ccc(cc....
4 3ZRK ic50 = 0.13 uM ZRK C12 H8 N2 O2 c1cnccc1c2....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZRL ic50 = 0.16 uM ZRL C12 H7 Br N2 O S c1cnccc1c2....
2 3ZRM ic50 = 0.13 uM ZRM C18 H12 N2 O2 S c1cc(ccc1C....
3 4AFJ ic50 = 0.4 uM SJJ C17 H15 N3 O3 COc1ccc(cc....
4 3ZRK ic50 = 0.13 uM ZRK C12 H8 N2 O2 c1cnccc1c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZRM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ZRM 1 1
2 ZRL 0.530303 0.76087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZRM; Ligand: ZRM; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3zrm.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6NSP L0P 31.6498
2 6F3G CJN 33.8983
3 6P5S 3NG 33.9623
4 2A19 ANP 36.6197
5 4A4X JUP 36.9176
6 3TKI S25 39.0093
7 4WNP 3RJ 41.8118
8 2VN9 GVD 41.8605
9 1OUK 084 44.8087
10 6A1G 9OL 45.2778
Pocket No.: 2; Query (leader) PDB : 3ZRM; Ligand: ZRM; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3zrm.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6P5S 3NG 33.9623
2 2A19 ANP 36.6197
3 3TKI S25 39.0093
4 2VN9 GVD 41.8605
5 6A1G 9OL 45.2778
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