Receptor
PDB id Resolution Class Description Source Keywords
3V66 1.8 Å EC: 2.5.1.21 HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-C (2,3-DIMETHOXYPHENYL)-4H,6H-PYRROLO[1,2-A][4,1]BENZOXAZEPINY L]ACETYL}-4-PIPERIDINYL)ACETIC ACID HOMO SAPIENS TERPENOID SYNTHASE FOLD ISOPRENE BIOSYNTHESIS LIPID SYNTHEMULTIFUNCTIONAL ENZYME OXIDOREDUCTASE STEROID BIOSYNTHESIBIOSYNTHESIS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NOVEL TRICYCLIC COMPOUNDS AS SQUALENE INHIBITORS BIOORG.MED.CHEM. V. 20 3072 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D3A A:402;
Valid;
none;
ic50 = 1.3 nM
539.019 C29 H31 Cl N2 O6 COc1c...
PO4 A:401;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V66 1.8 Å EC: 2.5.1.21 HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-C (2,3-DIMETHOXYPHENYL)-4H,6H-PYRROLO[1,2-A][4,1]BENZOXAZEPINY L]ACETYL}-4-PIPERIDINYL)ACETIC ACID HOMO SAPIENS TERPENOID SYNTHASE FOLD ISOPRENE BIOSYNTHESIS LIPID SYNTHEMULTIFUNCTIONAL ENZYME OXIDOREDUCTASE STEROID BIOSYNTHESIBIOSYNTHESIS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NOVEL TRICYCLIC COMPOUNDS AS SQUALENE INHIBITORS BIOORG.MED.CHEM. V. 20 3072 2012
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3WCF ic50 = 0.053 uM BH8 C15 H30 N2 O6 P2 CCCCCCCCCC....
2 1EZF - IN0 C30 H31 Cl N2 O7 CC(C)(C)CN....
3 3Q2Z - D9A C28 H33 Cl N2 O9 CC(C)(C)CN....
4 3ASX ic50 = 20 nM D99 C28 H34 Cl2 N2 O5 CC(C)(C)CN....
5 3WCH ic50 = 0.089 uM 8PH C15 H30 N2 O7 P2 CCCCCCCCCC....
6 3Q30 - D61 C36 H41 N O7 c1ccc2cc(c....
7 3V66 ic50 = 1.3 nM D3A C29 H31 Cl N2 O6 COc1cccc(c....
8 3WCM - ER4 C25 H30 N2 O3 COCCCOc1cc....
9 3WCJ - E5S C26 H31 N3 O3 CO[C@H]1CN....
10 3WCI ic50 = 0.27 uM BH5 C20 H40 N2 O7 P2 CCCCCCCCCC....
11 3WCL ic50 = 0.26 uM BH3 C20 H40 N2 O6 P2 CCCCCCCCCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3WCF ic50 = 0.053 uM BH8 C15 H30 N2 O6 P2 CCCCCCCCCC....
2 1EZF - IN0 C30 H31 Cl N2 O7 CC(C)(C)CN....
3 3Q2Z - D9A C28 H33 Cl N2 O9 CC(C)(C)CN....
4 3ASX ic50 = 20 nM D99 C28 H34 Cl2 N2 O5 CC(C)(C)CN....
5 3WCH ic50 = 0.089 uM 8PH C15 H30 N2 O7 P2 CCCCCCCCCC....
6 3Q30 - D61 C36 H41 N O7 c1ccc2cc(c....
7 3V66 ic50 = 1.3 nM D3A C29 H31 Cl N2 O6 COc1cccc(c....
8 3WCM - ER4 C25 H30 N2 O3 COCCCOc1cc....
9 3WCJ - E5S C26 H31 N3 O3 CO[C@H]1CN....
10 3WCI ic50 = 0.27 uM BH5 C20 H40 N2 O7 P2 CCCCCCCCCC....
11 3WCL ic50 = 0.26 uM BH3 C20 H40 N2 O6 P2 CCCCCCCCCC....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WCC - E5S C26 H31 N3 O3 CO[C@H]1CN....
2 3WCA - FPS C15 H28 O6 P2 S CC(=CCC/C(....
3 3WCF ic50 = 0.053 uM BH8 C15 H30 N2 O6 P2 CCCCCCCCCC....
4 1EZF - IN0 C30 H31 Cl N2 O7 CC(C)(C)CN....
5 3Q2Z - D9A C28 H33 Cl N2 O9 CC(C)(C)CN....
6 3ASX ic50 = 20 nM D99 C28 H34 Cl2 N2 O5 CC(C)(C)CN....
7 3WCH ic50 = 0.089 uM 8PH C15 H30 N2 O7 P2 CCCCCCCCCC....
8 3Q30 - D61 C36 H41 N O7 c1ccc2cc(c....
9 3V66 ic50 = 1.3 nM D3A C29 H31 Cl N2 O6 COc1cccc(c....
10 3WCM - ER4 C25 H30 N2 O3 COCCCOc1cc....
11 3WCJ - E5S C26 H31 N3 O3 CO[C@H]1CN....
12 3WCI ic50 = 0.27 uM BH5 C20 H40 N2 O7 P2 CCCCCCCCCC....
13 3WCL ic50 = 0.26 uM BH3 C20 H40 N2 O6 P2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D3A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D3A 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V66; Ligand: D3A; 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: 3v66.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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