Receptor
PDB id Resolution Class Description Source Keywords
5U06 2.1 Å NON-ENZYME: SIGNAL_HORMONE GRB7-SH2 WITH BICYCLIC PEPTIDE INHIBITOR CONTAINING A PY MIM HOMO SAPIENS GRB7 SH2 DOMAIN INHIBITOR SIGNALLING SIGNALING PROTEIN-PINHIBITOR COMPLEX SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: DISCOVERY, DEVELOPMENT, AND CELLULAR DELIVERY OF PO SELECTIVE BICYCLIC PEPTIDE INHIBITORS OF GRB7 CANCE J. MED. CHEM. V. 60 9349 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K B:601;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
LYS PHE GLU GLY 1PA ASP ASN GLU 48V P:1;
L:1;
N:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 0.22 uM
1167.22 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TYI 2.15 Å NON-ENZYME: SIGNAL_HORMONE GRB7 SH2 WITH BICYCLIC PEPTIDE CONTAINING PY MIMETIC HOMO SAPIENS SH2 INHIBITOR BICYCLIC SIGNALING PROTEIN-PEPTIDE COMPLEX
Ref.: DISCOVERY, DEVELOPMENT, AND CELLULAR DELIVERY OF PO SELECTIVE BICYCLIC PEPTIDE INHIBITORS OF GRB7 CANCE J. MED. CHEM. V. 60 9349 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5TYI Kd = 0.13 uM LYS PHE GLU GLY 99Y ASP ASN GLU 48V n/a n/a
2 5U1Q Kd = 1.1 uM LYS PHE GLU GLY TYR ASP ASN GLU 48V n/a n/a
3 5U06 Kd = 0.22 uM LYS PHE GLU GLY 1PA ASP ASN GLU 48V n/a n/a
4 5EEL Kd = 0.83 uM SER PHE GLU GLY TYR ASP ASN 73C AEA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5TYI Kd = 0.13 uM LYS PHE GLU GLY 99Y ASP ASN GLU 48V n/a n/a
2 5U1Q Kd = 1.1 uM LYS PHE GLU GLY TYR ASP ASN GLU 48V n/a n/a
3 5U06 Kd = 0.22 uM LYS PHE GLU GLY 1PA ASP ASN GLU 48V n/a n/a
4 5EEL Kd = 0.83 uM SER PHE GLU GLY TYR ASP ASN 73C AEA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5TYI Kd = 0.13 uM LYS PHE GLU GLY 99Y ASP ASN GLU 48V n/a n/a
2 5U1Q Kd = 1.1 uM LYS PHE GLU GLY TYR ASP ASN GLU 48V n/a n/a
3 5U06 Kd = 0.22 uM LYS PHE GLU GLY 1PA ASP ASN GLU 48V n/a n/a
4 5EEL Kd = 0.83 uM SER PHE GLU GLY TYR ASP ASN 73C AEA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LYS PHE GLU GLY 1PA ASP ASN GLU 48V; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS PHE GLU GLY 1PA ASP ASN GLU 48V 1 1
2 LYS PHE GLU GLY TYR ASP ASN GLU 48V 0.78626 0.948276
3 LYS PHE GLU GLY 99Y ASP ASN GLU 48V 0.637584 0.964912
4 SER PHE GLU GLY TYR ASP ASN 73C AEA 0.589041 0.857143
5 ASP ALA ASP GLU FLT LEU AEA 0.430464 0.691176
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS PHE GLU GLY 1PA ASP ASN GLU 48V; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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