Receptor
PDB id Resolution Class Description Source Keywords
5J6A 2.05 Å EC: 2.7.1.99 CRYSTAL STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 2 COMPLEX WITH INHIBITOR PS46 HOMO SAPIENS GHKL PROTEIN KINASE PYRUVATE DEHYDROGENASE COMPLEX MITOCHOPROTEIN KINASES IMPAIRED GLUCOSE OXIDATION HEPATIC STEATO2 DIABETES CANCER BERGERAT NUCLEOTIDE-BINDING FOLD PROTEKINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF DIHYDROXYPHENYL SULFONYLISOINDOLINE DERIVATIVES AS LIVER-TARGETING PYRUVATE DEHYDROGENA INHIBITORS. J. MED. CHEM. V. 60 1142 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P46 A:501;
Valid;
none;
Kd = 22 nM
501.555 C23 H27 N5 O6 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J6A 2.05 Å EC: 2.7.1.99 CRYSTAL STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 2 COMPLEX WITH INHIBITOR PS46 HOMO SAPIENS GHKL PROTEIN KINASE PYRUVATE DEHYDROGENASE COMPLEX MITOCHOPROTEIN KINASES IMPAIRED GLUCOSE OXIDATION HEPATIC STEATO2 DIABETES CANCER BERGERAT NUCLEOTIDE-BINDING FOLD PROTEKINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF DIHYDROXYPHENYL SULFONYLISOINDOLINE DERIVATIVES AS LIVER-TARGETING PYRUVATE DEHYDROGENA INHIBITORS. J. MED. CHEM. V. 60 1142 2017
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P46; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P46 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: P46; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J6A; Ligand: P46; 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: 5j6a.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J6A; Ligand: P46; 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: 5j6a.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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