Receptor
PDB id Resolution Class Description Source Keywords
4JPS 2.2 Å EC: 2.7.1.153 CO-CRYSTAL STRUCTURES OF THE LIPID KINASE PI3K ALPHA WITH PA ISOFORM SELECTIVE INHIBITORS HOMO SAPIENS CLASS I PHOSPHATIDYLINOSITOL 3-KINASES P85 ALPHA TRANSFERATRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NVP-BYL719 A POTENT AND SELECTIVE PHOSPHATIDYLINOSITOL-3 KINASE ALPHA INHIBITOR SELEC CLINICAL EVALUATION. BIOORG.MED.CHEM.LETT. V. 23 3741 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1LT A:1102;
Valid;
none;
submit data
441.47 C19 H22 F3 N5 O2 S Cc1c(...
SCN A:1101;
Invalid;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FI4 2.5 Å EC: 2.7.1.153 DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 K THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL HOMO SAPIENS LIPID KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT M BIOORG.MED.CHEM.LETT. V. 26 742 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
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 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
4 7JIS ic50 = 1.9 nM VBS C28 H25 N7 O CCn1c2c(c(....
5 6PYR ic50 = 1 nM P5J C27 H22 N6 O Cc1ncc(cn1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1LT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1LT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1LT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FI4; Ligand: 5XV; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5fi4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6I3U H2E 35.7724
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