Receptor
PDB id Resolution Class Description Source Keywords
5OVH 2.3 Å NON-ENZYME: OTHER RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN C WITH SMALL MOLECULE INHIBITOR COMPOUND 21 HOMO SAPIENS GUANINE EXCHANGE FACTOR GEF INHIBITOR SOS1 SIGNALING PRO
Ref.: DISCOVERY OF POTENT SOS1 INHIBITORS THAT BLOCK RAS ACTIVATION VIA DISRUPTION OF THE RAS-SOS1 INTERACTI PROC. NATL. ACAD. SCI. V. 116 2551 2019 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1102;
A:1103;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
AWW A:1101;
 Valid;
 none;
 ic50 = 280 nM
437.554 C24 H27 N3 O3 S Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVI 2.2 Å NON-ENZYME: OTHER RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN C WITH SMALL MOLECULE INHIBITOR BAY-293 (COMPOUND 23) HOMO SAPIENS GUANINE EXCHANGE FACTOR GEF INHIBITOR SOS1 SIGNALING PRO
Ref.: DISCOVERY OF POTENT SOS1 INHIBITORS THAT BLOCK RAS ACTIVATION VIA DISRUPTION OF THE RAS-SOS1 INTERACTI PROC. NATL. ACAD. SCI. V. 116 2551 2019 U.S.A.
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5OVE ic50 = 320 nM AXE C22 H21 N3 O2 C[C@H](c1c....
2 5OVF ic50 = 140 nM AWT C22 H23 N5 O2 Cc1nc2cc(c....
3 5OVG ic50 = 400 nM AWZ C23 H25 N5 O2 S Cc1nc2cc(c....
4 5OVH ic50 = 280 nM AWW C24 H27 N3 O3 S Cc1nc2c(c(....
5 5OVI ic50 = 21 nM AXH C25 H28 N4 O2 S Cc1nc2cc(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5OVE ic50 = 320 nM AXE C22 H21 N3 O2 C[C@H](c1c....
2 5OVF ic50 = 140 nM AWT C22 H23 N5 O2 Cc1nc2cc(c....
3 5OVG ic50 = 400 nM AWZ C23 H25 N5 O2 S Cc1nc2cc(c....
4 5OVH ic50 = 280 nM AWW C24 H27 N3 O3 S Cc1nc2c(c(....
5 5OVI ic50 = 21 nM AXH C25 H28 N4 O2 S Cc1nc2cc(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5OVE ic50 = 320 nM AXE C22 H21 N3 O2 C[C@H](c1c....
2 5OVF ic50 = 140 nM AWT C22 H23 N5 O2 Cc1nc2cc(c....
3 5OVG ic50 = 400 nM AWZ C23 H25 N5 O2 S Cc1nc2cc(c....
4 5OVH ic50 = 280 nM AWW C24 H27 N3 O3 S Cc1nc2c(c(....
5 5OVI ic50 = 21 nM AXH C25 H28 N4 O2 S Cc1nc2cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AWW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AWW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AWW; Similar ligands found: 1
No: Ligand Similarity coefficient
1 AXH 0.9308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OVI; Ligand: AXH; 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: 5ovi.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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