Receptor
PDB id Resolution Class Description Source Keywords
3PPM 1.78 Å EC: 3.5.1.99 CRYSTAL STRUCTURE OF A NONCOVALENTLY BOUND ALPHA-KETOHETEROC INHIBITOR (PHENHEXYL/OXADIAZOLE/PYRIDINE) TO A HUMANIZED VAF ATTY ACID AMIDE HYDROLASE RATTUS NORVEGICUS PROTEIN-INHIBITOR COMPLEX FAAH OXAZOLE OXADIAZOLE ENDOCADEGRADATION MEMBRANE PROTEIN HYDROLASE-HYDROLASE INHIBITO
Ref.: FLUORIDE-MEDIATED CAPTURE OF A NONCOVALENT BOUND ST REVERSIBLE COVALENT ENZYME INHIBITOR: X-RAY CRYSTAL ANALYSIS OF AN EXCEPTIONALLY POTENT ALPHA-KETOHETER INHIBITOR OF FATTY ACID AMIDE HYDROLASE. J.AM.CHEM.SOC. V. 133 4092 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DO B:603;
 Invalid;
 none;
 submit data
186.334 C12 H26 O CCCCC...
CL A:601;
A:602;
B:601;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
F A:603;
B:602;
 Invalid;
Invalid;
 none;
none;
 submit data
18.998 F [F-]
JG1 A:600;
B:600;
 Valid;
Valid;
 none;
none;
 Ki = 0.29 nM
335.4 C20 H21 N3 O2 c1ccc...
PEG A:604;
A:605;
B:604;
B:605;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PPM 1.78 Å EC: 3.5.1.99 CRYSTAL STRUCTURE OF A NONCOVALENTLY BOUND ALPHA-KETOHETEROC INHIBITOR (PHENHEXYL/OXADIAZOLE/PYRIDINE) TO A HUMANIZED VAF ATTY ACID AMIDE HYDROLASE RATTUS NORVEGICUS PROTEIN-INHIBITOR COMPLEX FAAH OXAZOLE OXADIAZOLE ENDOCADEGRADATION MEMBRANE PROTEIN HYDROLASE-HYDROLASE INHIBITO
Ref.: FLUORIDE-MEDIATED CAPTURE OF A NONCOVALENT BOUND ST REVERSIBLE COVALENT ENZYME INHIBITOR: X-RAY CRYSTAL ANALYSIS OF AN EXCEPTIONALLY POTENT ALPHA-KETOHETER INHIBITOR OF FATTY ACID AMIDE HYDROLASE. J.AM.CHEM.SOC. V. 133 4092 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JG1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JG1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JG1; 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 : 3PPM; Ligand: JG1; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3ppm.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3A1I UNU 12.5654
2 5H6S HDH 25.1559
3 5H6S HDH 25.1559
4 5H6S HDH 25.1559
Pocket No.: 2; Query (leader) PDB : 3PPM; Ligand: JG1; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3ppm.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3A1I UNU 12.5654
2 5H6S HDH 25.1559
3 5H6S HDH 25.1559
4 5H6S HDH 25.1559
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