Receptor
PDB id Resolution Class Description Source Keywords
6PYR 2.21 Å EC: 2.7.1.153 HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2-10 ((3S)-3-BENZYL 5-[5-(2-METHYLPYRIMIDIN-5-YL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]D IHYDRO-2H-INDOL-2-ONE) HOMO SAPIENS PI3KDELTA KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: DESIGN OF SELECTIVE PI3K DELTA INHIBITORS USING AN SCAFFOLD-HOPPING WORKFLOW. BIOORG.MED.CHEM.LETT. V. 29 2575 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P5J A:1101;
 Valid;
 none;
 ic50 = 1 nM
446.503 C27 H22 N6 O Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PYR 2.21 Å EC: 2.7.1.153 HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2-10 ((3S)-3-BENZYL 5-[5-(2-METHYLPYRIMIDIN-5-YL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]D IHYDRO-2H-INDOL-2-ONE) HOMO SAPIENS PI3KDELTA KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: DESIGN OF SELECTIVE PI3K DELTA INHIBITORS USING AN SCAFFOLD-HOPPING WORKFLOW. BIOORG.MED.CHEM.LETT. V. 29 2575 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 7JIS ic50 = 1.9 nM VBS C28 H25 N7 O CCn1c2c(c(....
2 6PYR ic50 = 1 nM P5J C27 H22 N6 O Cc1ncc(cn1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 7JIS ic50 = 1.9 nM VBS C28 H25 N7 O CCn1c2c(c(....
2 6PYR ic50 = 1 nM P5J C27 H22 N6 O Cc1ncc(cn1....
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: P5J; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P5J 1 1
2 VBS 0.522523 0.783333
3 A0J 0.489796 0.803571
Similar Ligands (3D)
Ligand no: 1; Ligand: P5J; 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 : 6PYR; Ligand: P5J; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6pyr.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6I3U H2E 33.9837
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