Receptor
PDB id Resolution Class Description Source Keywords
6N3O 2.4 Å EC: 2.7.11.1 IDENTIFICATION OF NOVEL, POTENT AND SELECTIVE GCN2 INHIBITOR FIRST-IN-CLASS ANTI-TUMOR AGENTS HOMO SAPIENS GCN2 KINASE INHIBITOR ANTI-TUMOR TRANSFERASE-TRANSFERASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF NOVEL, POTENT, AND ORALLY AVAILAB INHIBITORS WITH TYPE I HALF BINDING MODE. ACS MED.CHEM.LETT. V. 10 1498 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KA7 A:2500;
 Valid;
 none;
 ic50 = 2.4 nM
451.834 C18 H12 Cl F2 N5 O3 S COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6N3O 2.4 Å EC: 2.7.11.1 IDENTIFICATION OF NOVEL, POTENT AND SELECTIVE GCN2 INHIBITOR FIRST-IN-CLASS ANTI-TUMOR AGENTS HOMO SAPIENS GCN2 KINASE INHIBITOR ANTI-TUMOR TRANSFERASE-TRANSFERASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF NOVEL, POTENT, AND ORALLY AVAILAB INHIBITORS WITH TYPE I HALF BINDING MODE. ACS MED.CHEM.LETT. V. 10 1498 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 6N3O ic50 = 2.4 nM KA7 C18 H12 Cl F2 N5 O3 S COc1c(cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 6N3O ic50 = 2.4 nM KA7 C18 H12 Cl F2 N5 O3 S COc1c(cc(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6N3O ic50 = 2.4 nM KA7 C18 H12 Cl F2 N5 O3 S COc1c(cc(c....
2 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
3 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
4 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
5 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
6 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
7 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
8 1ZY5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KA7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KA7 1 1
2 7Z0 0.425926 0.848101
Similar Ligands (3D)
Ligand no: 1; Ligand: KA7; 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 : 6N3O; Ligand: KA7; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6n3o.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3IOK 1P6 35.0158
2 4TWP AXI 40.2214
3 4TWP AXI 40.2214
4 4AU8 Z3R 46.6216
5 4AU8 Z3R 46.6216
6 2XMY CDK 48.3221
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