Receptor
PDB id Resolution Class Description Source Keywords
3CDB 2.3 Å EC: 1.1.1.34 THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH STALTERNATIVE SPLICING ENDOPLASMIC RETICULUM GLYCOPROTEIN SYNTHESIS MEMBRANE PEROXISOME POLYMORPHISM STEROID BIOSTRANSMEMBRANE
Ref.: THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN INHIBITORS OF 3-HYDROXY-3-METHYLGLUTARYL COENZYME A REDUCTASE. J.MED.CHEM. V. 51 3804 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9HI A:1;
A:2;
C:4;
D:3;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 95.7 nM
655.709 C33 H35 F2 N3 O7 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q6B 2 Å EC: 1.1.1.34 DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED H REDUCTASE INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH ST
Ref.: DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RES HMG-COA REDUCTASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 17 4531 2007
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9HI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9HI 1 1
2 RID 0.526786 0.849462
3 117 0.509091 0.755814
4 3HI 0.482759 0.722222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q6B; Ligand: HR2; 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: 2q6b.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q6B; Ligand: HR2; 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: 2q6b.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Q6B; Ligand: HR2; 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: 2q6b.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Q6B; Ligand: HR2; 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: 2q6b.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback