Receptor
PDB id Resolution Class Description Source Keywords
5JUZ 2.4 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH AN ALLOSTERI INHIBITOR CL-06-057 HOMO SAPIENS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PHARMACOPHORE MAPPING OF THIENOPYRIMIDINE-BASED MONOPHOSPHONATE (THP-MP) INHIBITORS OF THE HUMAN FA PYROPHOSPHATE SYNTHASE. J. MED. CHEM. V. 60 2119 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL F:402;
F:401;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
YL4 F:403;
Valid;
none;
ic50 = 3 uM
453.451 C22 H20 N3 O4 P S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LPG 2.35 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH CL01131 HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: MULTISTAGE SCREENING REVEALS CHAMELEON LIGANDS OF T FARNESYL PYROPHOSPHATE SYNTHASE: IMPLICATIONS TO DR DISCOVERY FOR NEURODEGENERATIVE DISEASES. J.MED.CHEM. V. 57 5764 2014
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1ZW5 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
2 1YV5 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 6N7Y ic50 = 7.7 uM KFA C21 H20 N3 O3 P S Cc1ccc(cc1....
4 4QXS ic50 = 1.1 uM WC1 C21 H27 N O6 P2 C[C@H](c1c....
5 4P0V - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
6 2F92 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
7 5JUZ ic50 = 3 uM YL4 C22 H20 N3 O4 P S Cc1ccc(cc1....
8 4RXA ic50 = 1.8 uM 3F2 C32 H28 N6 O2 c1cc(cc(c1....
9 3N49 ic50 = 7 uM 3N4 C14 H10 O2 S c1ccc2c(c1....
10 5JV2 ic50 = 100 uM 6O3 C14 H13 N2 O3 P S Cc1ccc(cc1....
11 3N5J ic50 = 8 uM GO1 C11 H7 Cl2 N O4 c1c(cc(c2c....
12 2F9K - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
13 3N45 - PO4 O4 P [O-]P(=O)(....
14 4LPH ic50 = 4.5 uM YL3 C14 H14 N3 O3 P S Cc1ccc(cc1....
15 5JV1 ic50 = 0.86 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
16 4LFV - YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
17 4LPG ic50 = 0.022 uM 1MV C14 H15 N3 O6 P2 S Cc1ccc(cc1....
18 2F94 - BFQ C9 H23 N O7 P2 CCCCC[N@](....
19 3N6K ic50 = 0.2 uM BFH C15 H11 N O4 c1ccc2c(c1....
20 6OAH ic50 = 1.5 uM M2V C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
21 5JV0 ic50 = 1.1 uM YL5 C21 H19 F N3 O3 P S Cc1ccc(cc1....
22 4H5E Kd = 0.86 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
23 3N5H ic50 = 2 uM GO0 C11 H7 Cl2 N O4 c1cc(c2c(c....
24 6OAG ic50 = 3.7 uM M2Y C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
25 4H5D Kd = 0.58 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
26 2F8C - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
27 4P0W - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
28 3N46 - PO4 O4 P [O-]P(=O)(....
29 4P0X - 1WO C20 H26 O3 CC(C)C1=CC....
30 6N83 ic50 = 0.54 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
31 4H5C - PO4 O4 P [O-]P(=O)(....
32 5DGN ic50 = 1.2 uM 59Y C20 H13 N O2 c1ccc2c(c1....
33 4DEM ic50 = 28 nM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
34 6N82 ic50 = 1.1 uM YF7 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
35 3N1V ic50 > 500 uM 3N1 C11 H9 Cl O2 S Cc1c2cc(cc....
36 2OPM - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
37 5JA0 Kd = 5.3 uM FPP C15 H28 O7 P2 CC(=CCC/C(....
38 1YQ7 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ZW5 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
2 1YV5 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 6N7Y ic50 = 7.7 uM KFA C21 H20 N3 O3 P S Cc1ccc(cc1....
4 4QXS ic50 = 1.1 uM WC1 C21 H27 N O6 P2 C[C@H](c1c....
5 4P0V - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
6 2F92 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
7 5JUZ ic50 = 3 uM YL4 C22 H20 N3 O4 P S Cc1ccc(cc1....
8 4RXA ic50 = 1.8 uM 3F2 C32 H28 N6 O2 c1cc(cc(c1....
9 3N49 ic50 = 7 uM 3N4 C14 H10 O2 S c1ccc2c(c1....
10 5JV2 ic50 = 100 uM 6O3 C14 H13 N2 O3 P S Cc1ccc(cc1....
11 3N5J ic50 = 8 uM GO1 C11 H7 Cl2 N O4 c1c(cc(c2c....
12 2F9K - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
13 3N45 - PO4 O4 P [O-]P(=O)(....
14 4LPH ic50 = 4.5 uM YL3 C14 H14 N3 O3 P S Cc1ccc(cc1....
15 5JV1 ic50 = 0.86 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
16 4LFV - YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
17 4LPG ic50 = 0.022 uM 1MV C14 H15 N3 O6 P2 S Cc1ccc(cc1....
18 2F94 - BFQ C9 H23 N O7 P2 CCCCC[N@](....
19 3N6K ic50 = 0.2 uM BFH C15 H11 N O4 c1ccc2c(c1....
20 6OAH ic50 = 1.5 uM M2V C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
21 5JV0 ic50 = 1.1 uM YL5 C21 H19 F N3 O3 P S Cc1ccc(cc1....
22 4H5E Kd = 0.86 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
23 3N5H ic50 = 2 uM GO0 C11 H7 Cl2 N O4 c1cc(c2c(c....
24 6OAG ic50 = 3.7 uM M2Y C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
25 4H5D Kd = 0.58 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
26 2F8C - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
27 4P0W - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
28 3N46 - PO4 O4 P [O-]P(=O)(....
29 4P0X - 1WO C20 H26 O3 CC(C)C1=CC....
30 6N83 ic50 = 0.54 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
31 4H5C - PO4 O4 P [O-]P(=O)(....
32 5DGN ic50 = 1.2 uM 59Y C20 H13 N O2 c1ccc2c(c1....
33 4DEM ic50 = 28 nM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
34 6N82 ic50 = 1.1 uM YF7 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
35 3N1V ic50 > 500 uM 3N1 C11 H9 Cl O2 S Cc1c2cc(cc....
36 2OPM - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
37 5JA0 Kd = 5.3 uM FPP C15 H28 O7 P2 CC(=CCC/C(....
38 1YQ7 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
39 1UBY - DMA C5 H12 O7 P2 CC(=CCO[P@....
40 1UBX - FPP C15 H28 O7 P2 CC(=CCC/C(....
41 1UBW - GPP C10 H20 O7 P2 CC(=CCC/C(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6N7Y ic50 = 7.7 uM KFA C21 H20 N3 O3 P S Cc1ccc(cc1....
2 4QXS ic50 = 1.1 uM WC1 C21 H27 N O6 P2 C[C@H](c1c....
3 4P0V - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
4 2F92 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
5 5JUZ ic50 = 3 uM YL4 C22 H20 N3 O4 P S Cc1ccc(cc1....
6 2O1O Ki = 0.38 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: YL4; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 YL4 1 1
2 1MV 0.581395 0.796875
3 KFA 0.520408 0.784615
4 YL5 0.495146 0.73913
5 YL3 0.478261 0.787879
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LPG; Ligand: 1MV; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4lpg.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 3KRO PPV 30.8475
2 3KRO PPV 30.8475
Pocket No.: 2; Query (leader) PDB : 4LPG; Ligand: 1MV; 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: 4lpg.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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