Receptor
PDB id Resolution Class Description Source Keywords
4HKP 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE 5'-MONOPHOSPHATE DECARB COMPLEXED WITH CMP-N3-OXIDE HOMO SAPIENS ALPHA-BETA BARREL DECARBOXYLASE LYASE-LYASE INHIBITOR COMP
Ref.: NOVEL CYTIDINE-BASED OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE INHIBITORS WITH AN UNUSUAL TWIST. J.MED.CHEM. V. 55 9988 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16B A:305;
Valid;
none;
submit data
339.196 C9 H14 N3 O9 P C1=CN...
GOL A:301;
A:302;
A:303;
B:301;
B:302;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TKW A:304;
B:304;
Valid;
Valid;
none;
none;
submit data
339.196 C9 H14 N3 O9 P C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HKP 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE 5'-MONOPHOSPHATE DECARB COMPLEXED WITH CMP-N3-OXIDE HOMO SAPIENS ALPHA-BETA BARREL DECARBOXYLASE LYASE-LYASE INHIBITOR COMP
Ref.: NOVEL CYTIDINE-BASED OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE INHIBITORS WITH AN UNUSUAL TWIST. J.MED.CHEM. V. 55 9988 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
17 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16B; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 16B 1 1
2 CAR 0.676471 0.930556
3 C5P 0.676471 0.930556
4 C 0.676471 0.930556
5 CDP 0.538462 0.917808
6 U5P 0.534247 0.901408
7 U 0.534247 0.901408
8 TKW 0.533333 0.917808
9 5HM 0.519481 0.881579
10 HF4 0.518519 0.917808
11 CTP 0.518519 0.917808
12 7XL 0.476744 0.868421
13 ICR 0.474359 0.851351
14 5FU 0.467532 0.842105
15 C2G 0.460674 0.88
16 5BU 0.455696 0.842105
17 C C 0.455556 0.878378
18 C5G 0.446809 0.868421
19 AR3 0.444444 0.783784
20 CTN 0.444444 0.783784
21 C C C C 0.44086 0.866667
22 CDC 0.44086 0.785714
23 CNU 0.439024 0.878378
24 CDM 0.43617 0.825
25 CXY 0.427083 0.868421
26 H2U 0.423077 0.826667
27 UDP 0.421687 0.888889
28 44P 0.419753 0.853333
29 2KH 0.418605 0.890411
30 UP6 0.417722 0.876712
31 S5P 0.4125 0.820513
32 U6M 0.407407 0.876712
33 UTP 0.406977 0.888889
34 PMT 0.40367 0.807229
35 JW5 0.402439 0.864865
36 I5A 0.4 0.77027
Ligand no: 2; Ligand: TKW; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 TKW 1 1
2 5HM 0.681159 0.958333
3 CAR 0.591549 0.985507
4 C5P 0.591549 0.985507
5 C 0.591549 0.985507
6 16B 0.533333 0.917808
7 5FU 0.513514 0.890411
8 CDP 0.4875 0.971429
9 5BU 0.480519 0.890411
10 U5P 0.48 0.927536
11 U 0.48 0.927536
12 CTP 0.46988 0.971429
13 HF4 0.46988 0.971429
14 CNU 0.4625 0.929577
15 ICR 0.461538 0.849315
16 F01 0.458333 0.8
17 UP6 0.441558 0.875
18 NUP 0.43038 0.943662
19 BMP 0.417722 0.915493
20 S5P 0.417722 0.866667
21 7XL 0.41573 0.917808
22 H2U 0.410256 0.849315
23 FNU 0.407407 0.893333
24 JW5 0.407407 0.915493
25 8GM 0.406977 0.92
26 C2G 0.402174 0.930556
27 CDC 0.4 0.82716
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HKP; Ligand: TKW; 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: 4hkp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HKP; Ligand: 16B; 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: 4hkp.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HKP; Ligand: TKW; 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: 4hkp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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