Receptor
PDB id Resolution Class Description Source Keywords
6ES0 2.38 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN RIPK2 IN COM THE ACTIVATION LOOP TARGETING INHIBITOR CS-R35 HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: ACTIVATION LOOP TARGETING STRATEGY FOR DESIGN OF RECEPTOR-INTERACTING PROTEIN KINASE 2 (RIPK2) INHIB BIOORG. MED. CHEM. LETT. V. 28 577 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BW8 A:401;
B:401;
Valid;
Valid;
none;
none;
ic50 = 2.26 uM
488.464 C22 H18 F2 N4 O5 S CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ES0 2.38 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN RIPK2 IN COM THE ACTIVATION LOOP TARGETING INHIBITOR CS-R35 HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: ACTIVATION LOOP TARGETING STRATEGY FOR DESIGN OF RECEPTOR-INTERACTING PROTEIN KINASE 2 (RIPK2) INHIB BIOORG. MED. CHEM. LETT. V. 28 577 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BW8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BW8 1 1
2 919 0.448 0.636364
3 BAX 0.409091 0.790323
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ES0; Ligand: BW8; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 6es0.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3VHE 42Q 21.4511
2 1OPK P16 39.1167
3 4ASE AV9 40.0631
4 4U0I 0LI 40.6349
5 1JPA ANP 42.6282
6 4P5Z Q7M 44.4795
7 4TWP AXI 45.7565
8 2OFV 242 48.7365
Pocket No.: 2; Query (leader) PDB : 6ES0; Ligand: BW8; 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: 6es0.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback