Receptor
PDB id Resolution Class Description Source Keywords
4NRT 2.02 Å EC: 7.-.-.- HUMAN NOROVIRUS POLYMERASE BOUND TO COMPOUND 6 (SURAMIN DERI NORWALK-LIKE VIRUS RNA DEPENDENT RNA POLYMERASE VIRAL PROTEIN-TRANSCRIPTION INCOMPLEX
Ref.: STRUCTURAL BASES OF NOROVIRUS RNA DEPENDENT RNA POL INHIBITION BY NOVEL SURAMIN-RELATED COMPOUNDS. PLOS ONE V. 9 91765 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NG A:601;
Valid;
none;
ic50 = 1000 nM
585.562 C25 H19 N3 O10 S2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NRT 2.02 Å EC: 7.-.-.- HUMAN NOROVIRUS POLYMERASE BOUND TO COMPOUND 6 (SURAMIN DERI NORWALK-LIKE VIRUS RNA DEPENDENT RNA POLYMERASE VIRAL PROTEIN-TRANSCRIPTION INCOMPLEX
Ref.: STRUCTURAL BASES OF NOROVIRUS RNA DEPENDENT RNA POL INHIBITION BY NOVEL SURAMIN-RELATED COMPOUNDS. PLOS ONE V. 9 91765 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
2 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2NG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2NG 1 1
2 SVR 0.5 0.796875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NRT; Ligand: 2NG; 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: 4nrt.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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