Receptor
PDB id Resolution Class Description Source Keywords
6NYH 2.1 Å EC: 2.7.11.1 STRUCTURE OF HUMAN RIPK1 KINASE DOMAIN IN COMPLEX WITH GNE68 HOMO SAPIENS RIP1 KINASE RIP RIP1K RIPK1 IMMUNE SYSTEM TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: RIP1 INHIBITION BLOCKS INFLAMMATORY DISEASES BUT NO GROWTH OR METASTASES. CELL DEATH DIFFER. V. 27 161 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L8D B:301;
A:301;
 Valid;
Valid;
 none;
none;
 Ki = 21 nM
432.475 C23 H24 N6 O3 CN1c2...
IOD A:302;
A:304;
B:304;
B:302;
B:303;
A:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NW2 2 Å EC: 2.7.11.1 STRUCTURE OF HUMAN RIPK1 KINASE DOMAIN IN COMPLEX WITH COMPO HOMO SAPIENS RIP1 KINASE RIP RIP1K RIPK1 IMMUNE SYSTEM TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: POTENT AND SELECTIVE INHIBITORS OF RECEPTOR-INTERAC PROTEIN KINASE 1 THAT LACK AN AROMATIC BACK POCKET BIOORG.MED.CHEM.LETT. V. 29 1497 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 6NYH Ki = 21 nM L8D C23 H24 N6 O3 CN1c2cnc(c....
4 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
5 6NW2 Ki = 0.016 uM L4Y C19 H22 N4 O3 C[C@@H]1CC....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 6NYH Ki = 21 nM L8D C23 H24 N6 O3 CN1c2cnc(c....
4 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
5 6NW2 Ki = 0.016 uM L4Y C19 H22 N4 O3 C[C@@H]1CC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5HX6 - 65U C21 H19 N3 O4 CN1c2ccccc....
2 4ITH ic50 = 0.3169 uM RCM C13 H12 Cl N3 O2 CN1C(=O)[C....
3 6NYH Ki = 21 nM L8D C23 H24 N6 O3 CN1c2cnc(c....
4 4ITJ ic50 = 0.3772 uM 1HX C15 H13 Cl F N3 O C[C@@H](c1....
5 6NW2 Ki = 0.016 uM L4Y C19 H22 N4 O3 C[C@@H]1CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L8D; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L8D 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L8D; Similar ligands found: 1
No: Ligand Similarity coefficient
1 65U 0.9270
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NW2; Ligand: L4Y; 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: 6nw2.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6NW2; Ligand: L4Y; 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: 6nw2.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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