Receptor
PDB id Resolution Class Description Source Keywords
4BKS 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMP (2S,4R)-1-ETHANOYL-N-[[4-(1,3-OXAZOL-5-YL)PHENYL]METHYL]-4-P YRROLIDINE-2-CARBOXAMIDE HOMO SAPIENS PROTEIN TRANSPORT E3 UBIQUITIN LIGASE FRAGMENT BASED DRUG
Ref.: IS NMR FRAGMENT SCREENING FINE-TUNED TO ASSESS DRUG OF PROTEIN-PROTEIN INTERACTIONS? ACS MED.CHEM.LETT. V. 5 23 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT L:1207;
C:1204;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
X6C F:1203;
I:1206;
L:1206;
C:1203;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 150 uM
329.35 C17 H19 N3 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BKS 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE VON HIPPEL LINDAU PROTEIN:ELONGINB:ELONGINC COMPLEX, IN COMP (2S,4R)-1-ETHANOYL-N-[[4-(1,3-OXAZOL-5-YL)PHENYL]METHYL]-4-P YRROLIDINE-2-CARBOXAMIDE HOMO SAPIENS PROTEIN TRANSPORT E3 UBIQUITIN LIGASE FRAGMENT BASED DRUG
Ref.: IS NMR FRAGMENT SCREENING FINE-TUNED TO ASSESS DRUG OF PROTEIN-PROTEIN INTERACTIONS? ACS MED.CHEM.LETT. V. 5 23 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
3 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
3 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X6C; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 X6C 1 1
2 3JG 0.74359 0.887097
3 3JS 0.505495 0.875
4 3JK 0.473118 0.873016
5 3JU 0.451613 0.80597
6 3JF 0.443299 0.818182
7 9BT 0.425743 0.782609
8 DV5 0.424242 0.859375
9 9BW 0.421569 0.794118
10 9B8 0.419048 0.763889
11 9BH 0.413462 0.794118
12 3JJ 0.413462 0.80597
13 TG0 0.407767 0.80597
14 4YY 0.401869 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BKS; Ligand: X6C; 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: 4bks.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BKS; Ligand: X6C; 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: 4bks.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4bks.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4BKS; Ligand: X6C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4bks.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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