Receptor
PDB id Resolution Class Description Source Keywords
4w9c 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-(3,3-DIMETHYLBUTANO HYDROXY-N-(4-(OXAZOL-5-YL)BENZYL)PYRROLIDINE-2-CARBOXAMIDE HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTORTRANSCRIPTION LIGASE
Ref.: STRUCTURE-GUIDED DESIGN AND OPTIMIZATION OF SMALL M TARGETING THE PROTEIN-PROTEIN INTERACTION BETWEEN T HIPPEL-LINDAU (VHL) E3 UBIQUITIN LIGASE AND THE HYP INDUCIBLE FACTOR (HIF) ALPHA SUBUNIT WITH IN VITRO AFFINITIES. J.MED.CHEM. V
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3JG C:301;
L:301;
I:301;
F:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 22.2 uM
385.457 C21 H27 N3 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NVX 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-((S)-2-(1- FLUOROCYCLOPROPANECARBOXAMIDO)-3,3-DIMETHYLBUTANOYL)-4-HYDR( 4-METHYLTHIAZOL-5-YL)BENZYL)PYRROLIDINE-2-CARBOXAMIDE (LIG HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTOR
Ref.: GROUP-BASED OPTIMIZATION OF POTENT AND CELL-ACTIVE INHIBITORS OF THE VON HIPPEL-LINDAU (VHL) E3 UBIQUI LIGASE: STRUCTURE-ACTIVITY RELATIONSHIPS LEADING TO CHEMICAL PROBE (2S,4R)-1-((S)-2-(1-CYANOCYCLOPROPANECARBOXAMIDO)-3 3-DIMETHYLBUTANOYL)-4-HYDROX
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5NVX Kd = 44 nM 4YY C26 H33 F N4 O4 S Cc1c(scn1)....
2 4W9J Kd = 0.588 uM 3JH C30 H43 N5 O5 S Cc1c(scn1)....
3 6GFZ Kd = 3080 nM EXE C24 H31 F N4 O4 S Cc1c(scn1)....
4 5NW1 Kd = 210 nM 9BH C27 H36 N4 O4 S Cc1c(scn1)....
5 5LLI Kd = 90 nM 6Z3 C27 H33 N5 O4 S Cc1c(scn1)....
6 5NVV Kd = 105 nM 9BT C24 H32 N4 O5 S Cc1c(scn1)....
7 4W9L Kd = 9.52 uM 3JJ C30 H43 N5 O5 S Cc1c(scn1)....
8 4W9C Kd = 22.2 uM 3JG C21 H27 N3 O4 CC(C)(C)CC....
9 5NW0 Kd = 128 nM 9BK C28 H37 N5 O5 S Cc1c(scn1)....
10 5NVW Kd = 132 nM 9BW C26 H34 N4 O4 S Cc1c(scn1)....
11 4W9D Kd = 10.2 uM 3JK C22 H29 N3 O4 Cc1c(ocn1)....
12 4AWJ Kd ~ 10000 uM V6F C8 H14 N2 O3 CC(=O)N1C[....
13 6FMJ Kd = 0.76 uM DV5 C21 H26 N4 O3 S2 Cc1c(scn1)....
14 4W9I Kd = 1.1 uM 3JS C23 H28 N4 O5 S Cc1c(scn1)....
15 5NW2 Kd = 232 nM 9B8 C26 H34 N4 O5 S Cc1c(scn1)....
16 4BKT Kd = 240 uM QD0 C12 H17 N3 O4 Cc1cc(on1)....
17 4W9K Kd = 0.291 uM 3JO C33 H41 N5 O5 S Cc1c(scn1)....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5NVX Kd = 44 nM 4YY C26 H33 F N4 O4 S Cc1c(scn1)....
2 4W9J Kd = 0.588 uM 3JH C30 H43 N5 O5 S Cc1c(scn1)....
3 6GFZ Kd = 3080 nM EXE C24 H31 F N4 O4 S Cc1c(scn1)....
4 5NW1 Kd = 210 nM 9BH C27 H36 N4 O4 S Cc1c(scn1)....
5 5LLI Kd = 90 nM 6Z3 C27 H33 N5 O4 S Cc1c(scn1)....
6 5NVV Kd = 105 nM 9BT C24 H32 N4 O5 S Cc1c(scn1)....
7 4W9L Kd = 9.52 uM 3JJ C30 H43 N5 O5 S Cc1c(scn1)....
8 4W9C Kd = 22.2 uM 3JG C21 H27 N3 O4 CC(C)(C)CC....
9 5NW0 Kd = 128 nM 9BK C28 H37 N5 O5 S Cc1c(scn1)....
10 5NVW Kd = 132 nM 9BW C26 H34 N4 O4 S Cc1c(scn1)....
11 4W9D Kd = 10.2 uM 3JK C22 H29 N3 O4 Cc1c(ocn1)....
12 4AWJ Kd ~ 10000 uM V6F C8 H14 N2 O3 CC(=O)N1C[....
13 6FMJ Kd = 0.76 uM DV5 C21 H26 N4 O3 S2 Cc1c(scn1)....
14 4W9I Kd = 1.1 uM 3JS C23 H28 N4 O5 S Cc1c(scn1)....
15 5NW2 Kd = 232 nM 9B8 C26 H34 N4 O5 S Cc1c(scn1)....
16 4BKT Kd = 240 uM QD0 C12 H17 N3 O4 Cc1cc(on1)....
17 4W9K Kd = 0.291 uM 3JO C33 H41 N5 O5 S Cc1c(scn1)....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5NVX Kd = 44 nM 4YY C26 H33 F N4 O4 S Cc1c(scn1)....
2 4W9J Kd = 0.588 uM 3JH C30 H43 N5 O5 S Cc1c(scn1)....
3 6GFZ Kd = 3080 nM EXE C24 H31 F N4 O4 S Cc1c(scn1)....
4 5NW1 Kd = 210 nM 9BH C27 H36 N4 O4 S Cc1c(scn1)....
5 5LLI Kd = 90 nM 6Z3 C27 H33 N5 O4 S Cc1c(scn1)....
6 5NVV Kd = 105 nM 9BT C24 H32 N4 O5 S Cc1c(scn1)....
7 4W9L Kd = 9.52 uM 3JJ C30 H43 N5 O5 S Cc1c(scn1)....
8 4W9C Kd = 22.2 uM 3JG C21 H27 N3 O4 CC(C)(C)CC....
9 5NW0 Kd = 128 nM 9BK C28 H37 N5 O5 S Cc1c(scn1)....
10 5NVW Kd = 132 nM 9BW C26 H34 N4 O4 S Cc1c(scn1)....
11 4W9D Kd = 10.2 uM 3JK C22 H29 N3 O4 Cc1c(ocn1)....
12 4AWJ Kd ~ 10000 uM V6F C8 H14 N2 O3 CC(=O)N1C[....
13 6FMJ Kd = 0.76 uM DV5 C21 H26 N4 O3 S2 Cc1c(scn1)....
14 4W9I Kd = 1.1 uM 3JS C23 H28 N4 O5 S Cc1c(scn1)....
15 5NW2 Kd = 232 nM 9B8 C26 H34 N4 O5 S Cc1c(scn1)....
16 4BKT Kd = 240 uM QD0 C12 H17 N3 O4 Cc1cc(on1)....
17 4W9K Kd = 0.291 uM 3JO C33 H41 N5 O5 S Cc1c(scn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3JG; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 3JG 1 1
2 X6C 0.74359 0.887097
3 3JK 0.662791 0.983607
4 3JU 0.62069 0.907692
5 3JF 0.431373 0.892308
6 3JS 0.415842 0.808824
7 9BT 0.415094 0.852941
8 9BW 0.411215 0.865672
9 9B8 0.409091 0.830986
10 4YY 0.405405 0.816901
11 9BH 0.40367 0.865672
12 3JJ 0.40367 0.878788
13 DV5 0.4 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: 3JG; Similar ligands found: 2
No: Ligand Similarity coefficient
1 TG0 0.8823
2 EXE 0.8630
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NVX; Ligand: 4YY; 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: 5nvx.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NVX; Ligand: 4YY; 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: 5nvx.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NVX; Ligand: 4YY; 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: 5nvx.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NVX; Ligand: 4YY; 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: 5nvx.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback