Receptor
PDB id Resolution Class Description Source Keywords
4BKS 2.2 Å EC: 3.6.4.- 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
4B9K 2 Å EC: 3.6.4.- PVHL-ELOB-ELOC COMPLEX_(2S,4R)-1-(3-AMINO-2-METHYLBENZOYL)-4 HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL) P YRROLIDINE-2-CARBOXAMIDE BOUND HOMO SAPIENS LIGASE INHIBITOR
Ref.: SMALL-MOLECULE INHIBITORS OF THE INTERACTION BETWEE LIGASE VHL AND HIF1 ALPHA ANGEW.CHEM.INT.ED.ENGL. V. 51 11463 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6HAY - FX8 C46 H60 F N9 O8 S Cc1c(scn1)....
2 6HAX - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
3 4B9K Ki = 0.67 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
4 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4B9K Ki = 0.67 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
3 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
4 6HR2 - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4B9K Ki = 0.67 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
3 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
4 6HR2 - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: X6C; Similar ligands found: 3
No: Ligand Similarity coefficient
1 E23 0.8825
2 FZ8 0.8721
3 DN8 0.8599
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B9K; Ligand: TG0; 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: 4b9k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B9K; Ligand: TG0; 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: 4b9k.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4B9K; Ligand: TG0; 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: 4b9k.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4B9K; Ligand: TG0; 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: 4b9k.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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