Receptor
PDB id Resolution Class Description Source Keywords
1NI1 2.3 Å EC: 2.5.1.- IMIDAZOLE AND CYANOPHENYL FARNESYL TRANSFERASE INHIBITORS RATTUS NORVEGICUS TRANSFERASE PRENYLTRANSFERASE FTASE CYANOPHENYL
Ref.: DISCOVERY OF POTENT IMIDAZOLE AND CYANOPHENYL CONTAINING FARNESYLTRANSFERASE INHIBITORS WITH IMPROVED ORAL BIOAVAILABILITY. BIOORG.MED.CHEM.LETT. V. 13 1571 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2C5 B:10;
 Valid;
 none;
 ic50 = 0.9 nM
474.341 C25 H17 Cl2 N5 O Cn1cn...
HFP B:501;
 Valid;
 none;
 submit data
308.394 C15 H33 O4 P CC(C)...
ZN B:500;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R2L 2.23 Å EC: 2.5.1.- STRUCTURE OF FARNESYL PROTEIN TRANSFERASE BOUND TO PB-93 RATTUS NORVEGICUS MALARIA FPT TRANSFERASE METAL-BINDING PHOSPHORYLATION PRENYLTRANSFERASE ZINC
Ref.: EFFICACY, PHARMACOKINETICS, AND METABOLISM OF TETRAHYDROQUINOLINE INHIBITORS OF PLASMODIUM FALCIP PROTEIN FARNESYLTRANSFERASE. ANTIMICROB.AGENTS CHEMOTHER. V. 51 3659 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1NI1 ic50 = 0.9 nM 2C5 C25 H17 Cl2 N5 O Cn1cncc1[C....
2 2R2L ic50 = 0.58 nM PB9 C28 H33 N7 O4 S Cn1cncc1CN....
3 1QBQ Ki = 5 nM HFP C15 H33 O4 P CC(C)CCCC(....
4 1N95 - HFP C15 H33 O4 P CC(C)CCCC(....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SA4 - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4GTM ic50 = 9.2 nM 7TM C36 H42 N6 O5 S CCCCCCNC(=....
3 1S63 Ki = 0.9 nM 778 C22 H20 Cl N5 O c1cc(cc(c1....
4 1TN7 - FII C17 H30 N O5 P CC(=CCC/C(....
5 3E30 - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 3E37 ic50 = 4050 nM ED5 C32 H42 N6 O4 S Cc1ccccc1S....
7 1LD8 ic50 = 3.5 nM U49 C26 H21 N5 O2 c1cc2ccc3c....
8 3PZ4 ic50 = 6 nM 3PZ C29 H29 N5 O3 S Cn1cncc1CN....
9 3KSL - SZH C13 H25 F3 N2 O9 P2 C[C@@H](CC....
10 3E32 - FPP C15 H28 O7 P2 CC(=CCC/C(....
11 1JCQ - FPP C15 H28 O7 P2 CC(=CCC/C(....
12 1O1S Ki = 49 nM 1NH C24 H30 O9 P2 C/C(=CCO[P....
13 1MZC ic50 = 0.06 nM BNE C28 H33 N5 O2 CC[C@]1(CC....
14 4GTR - FPP C15 H28 O7 P2 CC(=CCC/C(....
15 2ZIR ic50 = 6.4 nM NH7 C30 H27 Cl N4 O4 Cn1cncc1[C....
16 1TN8 - FII C17 H30 N O5 P CC(=CCC/C(....
17 3E34 - FPP C15 H28 O7 P2 CC(=CCC/C(....
18 4GTO ic50 = 10.5 nM 7TO C30 H28 F3 N5 O6 S2 Cn1cncc1CN....
19 1JCS - FII C17 H30 N O5 P CC(=CCC/C(....
20 3KSQ ic50 = 0.38 nM Z96 C28 H32 Cl N5 O3 CC(C)(C)OC....
21 1JCR - CYS VAL PHE MET n/a n/a
22 3E33 - FPP C15 H28 O7 P2 CC(=CCC/C(....
23 1O1R - GRG C20 H36 O7 P2 CC(=CCC/C(....
24 1LD7 ic50 = 1.1 nM U66 C27 H27 N5 O2 c1cc2ccc3c....
25 1O5M ic50 = 1.9 nM 336 C27 H31 Br2 Cl N4 O2 c1c(cc(c2c....
26 1O1T - 2NH C36 H62 N4 O6 S2 CC[C@H](C)....
27 2IEJ - FII C17 H30 N O5 P CC(=CCC/C(....
28 1NI1 ic50 = 0.9 nM 2C5 C25 H17 Cl2 N5 O Cn1cncc1[C....
29 2R2L ic50 = 0.58 nM PB9 C28 H33 N7 O4 S Cn1cncc1CN....
30 1QBQ Ki = 5 nM HFP C15 H33 O4 P CC(C)CCCC(....
31 1N95 - HFP C15 H33 O4 P CC(C)CCCC(....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SA4 - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4GTM ic50 = 9.2 nM 7TM C36 H42 N6 O5 S CCCCCCNC(=....
3 1S63 Ki = 0.9 nM 778 C22 H20 Cl N5 O c1cc(cc(c1....
4 1TN7 - FII C17 H30 N O5 P CC(=CCC/C(....
5 3E30 - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 3E37 ic50 = 4050 nM ED5 C32 H42 N6 O4 S Cc1ccccc1S....
7 1LD8 ic50 = 3.5 nM U49 C26 H21 N5 O2 c1cc2ccc3c....
8 3PZ4 ic50 = 6 nM 3PZ C29 H29 N5 O3 S Cn1cncc1CN....
9 3KSL - SZH C13 H25 F3 N2 O9 P2 C[C@@H](CC....
10 3E32 - FPP C15 H28 O7 P2 CC(=CCC/C(....
11 1JCQ - FPP C15 H28 O7 P2 CC(=CCC/C(....
12 1O1S Ki = 49 nM 1NH C24 H30 O9 P2 C/C(=CCO[P....
13 1MZC ic50 = 0.06 nM BNE C28 H33 N5 O2 CC[C@]1(CC....
14 4GTR - FPP C15 H28 O7 P2 CC(=CCC/C(....
15 2ZIR ic50 = 6.4 nM NH7 C30 H27 Cl N4 O4 Cn1cncc1[C....
16 1TN8 - FII C17 H30 N O5 P CC(=CCC/C(....
17 3E34 - FPP C15 H28 O7 P2 CC(=CCC/C(....
18 4GTO ic50 = 10.5 nM 7TO C30 H28 F3 N5 O6 S2 Cn1cncc1CN....
19 1JCS - FII C17 H30 N O5 P CC(=CCC/C(....
20 3KSQ ic50 = 0.38 nM Z96 C28 H32 Cl N5 O3 CC(C)(C)OC....
21 1JCR - CYS VAL PHE MET n/a n/a
22 3E33 - FPP C15 H28 O7 P2 CC(=CCC/C(....
23 1O1R - GRG C20 H36 O7 P2 CC(=CCC/C(....
24 1LD7 ic50 = 1.1 nM U66 C27 H27 N5 O2 c1cc2ccc3c....
25 1O5M ic50 = 1.9 nM 336 C27 H31 Br2 Cl N4 O2 c1c(cc(c2c....
26 1O1T - 2NH C36 H62 N4 O6 S2 CC[C@H](C)....
27 2IEJ - FII C17 H30 N O5 P CC(=CCC/C(....
28 1NI1 ic50 = 0.9 nM 2C5 C25 H17 Cl2 N5 O Cn1cncc1[C....
29 2R2L ic50 = 0.58 nM PB9 C28 H33 N7 O4 S Cn1cncc1CN....
30 1QBQ Ki = 5 nM HFP C15 H33 O4 P CC(C)CCCC(....
31 1N95 - HFP C15 H33 O4 P CC(C)CCCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2C5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2C5 1 1
Ligand no: 2; Ligand: HFP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HFP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2C5; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: HFP; 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 : 2R2L; Ligand: PB9; 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: 2r2l.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2R2L; Ligand: FPP; 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: 2r2l.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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