Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT F:1205;
F:1207;
H:1113;
H:1114;
I:1209;
K:1113;
L:1208;
L:1210;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
TG0 C:1203;
F:1206;
I:1210;
L:1209;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 0.67 uM
450.553 C24 H26 N4 O3 S Cc1c(...
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: TG0; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 TG0 1 1
2 3JU 0.648352 0.882353
3 3JS 0.617021 0.895522
4 3JF 0.614583 0.895522
5 DV5 0.608247 0.909091
6 9BT 0.59 0.857143
7 9BH 0.588235 0.869565
8 9BW 0.584158 0.869565
9 9B8 0.576923 0.810811
10 3JJ 0.572816 0.882353
11 4YY 0.556604 0.821918
12 6Z3 0.551402 0.833333
13 3JH 0.546296 0.857143
14 9BK 0.541284 0.859155
15 3JO 0.526316 0.884058
16 3JK 0.433962 0.811594
17 EXE 0.427273 0.788732
18 X6C 0.407767 0.80597
Similar Ligands (3D)
Ligand no: 1; Ligand: TG0; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3JG 0.8823
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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