Receptor
PDB id Resolution Class Description Source Keywords
4ITJ 1.8 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH NECROSTATIN HOMO SAPIENS ALPHA/BETA RIP1 KINASE NECROPTOSIS NECROSTATINS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF RIP1 INHIBITION BY NECROSTATINS STRUCTURE V. 21 493 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD B:304;
A:306;
B:302;
A:302;
A:303;
A:304;
A:305;
B:305;
B:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
1HX B:301;
A:301;
 Valid;
Valid;
 none;
none;
 ic50 = 0.3772 uM
305.735 C15 H13 Cl F N3 O C[C@@...
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: 1HX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1HX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1HX; Similar ligands found: 27
No: Ligand Similarity coefficient
1 4P9 0.9005
2 PV8 0.8977
3 D09 0.8963
4 51P 0.8963
5 TQT 0.8878
6 TCT 0.8877
7 IPJ 0.8864
8 PV0 0.8836
9 JE7 0.8821
10 G50 0.8785
11 X8W 0.8785
12 4KN 0.8776
13 KTM 0.8772
14 SCE 0.8759
15 00G 0.8728
16 IXG 0.8677
17 SVG 0.8656
18 WDU 0.8641
19 MGI 0.8635
20 BXB 0.8630
21 0QX 0.8624
22 1OX 0.8582
23 VXM 0.8581
24 PV2 0.8564
25 CWP 0.8547
26 F6B 0.8545
27 XDM 0.8504
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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