Receptor
PDB id Resolution Class Description Source Keywords
5FI2 2.5 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF HUMAN GAC IN COMPLEX WITH INHIBITOR UPG 2-PHENYL-~{N}-[5-[[(3~{R})-1-[5-(2-PHENYLETHANOYLAMINO)-1,3T HIADIAZOL- 2-YL]PYRROLIDIN-3-YL]AMINO]-1,3,4-THIADIAZOL-2-YL ]ETHANAMIDE HOMO SAPIENS GLUTAMINASE C COMPLEX INHIBITOR HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: DESIGN AND EVALUATION OF NOVEL GLUTAMINASE INHIBITO BIOORG.MED.CHEM. V. 24 1819 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5XX D:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 70 nM
520.63 C24 H24 N8 O2 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FI7 2.5 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF HUMAN GAC IN COMPLEX WITH INHIBITOR UPG 2-PHENYL-~{N}-[5-[(3~{S})-3-[[5-(2-PHENYLETHANOYLAMINO)-1,3T HIADIAZOL-2-YL]OXY]PYRROLIDIN-1-YL]-1,3,4-THIADIAZOL-2-YL] HOMO SAPIENS GLUTAMINASE C COMPLEX INHIBITOR HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: DESIGN AND EVALUATION OF NOVEL GLUTAMINASE INHIBITO BIOORG.MED.CHEM. V. 24 1819 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3UO9 ic50 = 0.08 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 5FI7 ic50 = 40 nM 5XZ C24 H23 N7 O3 S2 c1ccc(cc1)....
3 5FI2 ic50 = 70 nM 5XX C24 H24 N8 O2 S2 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3UO9 ic50 = 0.08 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 5FI7 ic50 = 40 nM 5XZ C24 H23 N7 O3 S2 c1ccc(cc1)....
3 5FI2 ic50 = 70 nM 5XX C24 H24 N8 O2 S2 c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3VOZ ic50 = 0.14 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 3CZD - GLU C5 H9 N O4 C(CC(=O)O)....
3 3VP1 - 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
4 3VP0 - GLN C5 H10 N2 O3 C(CC(=O)N)....
5 3VP4 - BP9 C8 H12 N6 S2 C(CCc1nnc(....
6 3UO9 ic50 = 0.08 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
7 5FI7 ic50 = 40 nM 5XZ C24 H23 N7 O3 S2 c1ccc(cc1)....
8 5FI2 ic50 = 70 nM 5XX C24 H24 N8 O2 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5XX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 5XX 1 1
2 B4A 0.739726 0.9375
3 5XZ 0.552941 0.855072
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XX; 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 : 5FI7; Ligand: 5XZ; 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: 5fi7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FI7; Ligand: 5XZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fi7.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FI7; Ligand: 5XZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5fi7.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FI7; Ligand: 5XZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5fi7.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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