Receptor
PDB id Resolution Class Description Source Keywords
4IBF 2.29 Å EC: 7.-.-.- EBOLA VIRUS VP35 BOUND TO SMALL MOLECULE EBOLA VIRUS STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID INTERFERON INHIBITOR DOMAIN TRANSCRIPTIONTRANSCRIPTION INHIBITOR COMPLEX
Ref.: IN SILICO DERIVED SMALL MOLECULES BIND THE FILOVIRU PROTEIN AND INHIBIT ITS POLYMERASE COFACTOR ACTIVIT J.MOL.BIOL. V. 426 2045 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1D5 A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 36.8 uM
538.819 C21 H13 Br Cl N O5 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IBF 2.29 Å EC: 7.-.-.- EBOLA VIRUS VP35 BOUND TO SMALL MOLECULE EBOLA VIRUS STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID INTERFERON INHIBITOR DOMAIN TRANSCRIPTIONTRANSCRIPTION INHIBITOR COMPLEX
Ref.: IN SILICO DERIVED SMALL MOLECULES BIND THE FILOVIRU PROTEIN AND INHIBIT ITS POLYMERASE COFACTOR ACTIVIT J.MOL.BIOL. V. 426 2045 2014
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1D5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 1D5 1 1
2 11Y 0.459184 0.913793
3 1DL 0.443299 0.881356
4 1DK 0.43299 0.85
5 12G 0.421053 0.87931
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IBF; Ligand: 1D5; 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: 4ibf.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IBF; Ligand: 1D5; 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: 4ibf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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