Receptor
PDB id Resolution Class Description Source Keywords
4BCD 1.5 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A NON- COVALENTLY BOUND P2-SUBSTITUTED N-ACYL-PROLYLPYRROLIDINE I NHIBITOR SUS SCROFA ALPHA-BETA-HYDROLASE AMNESIA HYDROLASE PARKINSONS DISEASEALZHEIMERS DISEASE INHIBITOR
Ref.: P2-SUBSTITUTED N-ACYLPROLYLPYRROLIDINE INHIBITORS O OLIGOPEPTIDASE: BIOCHEMICAL EVALUATION, BINDING MOD DETERMINATION, AND ASSESSMENT IN A CELLULAR MODEL O SYNUCLEINOPATHY. J.MED.CHEM. V. 55 9856 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TAM A:1711;
 Invalid;
 none;
 submit data
163.215 C7 H17 N O3 C(CO)...
GOL A:1718;
A:1719;
A:1717;
A:1714;
A:1713;
A:1715;
A:1720;
A:1716;
A:1712;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
TDV A:791;
 Valid;
 none;
 ic50 = 0.033 uM
475.558 C27 H30 F N5 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EQ9 2.47 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE COMPLEXED WITH R-PRO-(DECARBOXY-PRO)-T INHIBITORS SUS SCROFA PROTEASE-INHIBITOR COMPLEX HYDROLASE PROTEASE SERINE PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROLYL OLIGOPEPTIDASE INHIBITION BY N-ACYL-PRO-PYRROLIDINE-TYPE MOLECULES J.MED.CHEM. V. 51 7514 2008
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
3 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
4 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
5 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
6 1O6G - GLY SIN PRO n/a n/a
7 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
8 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
9 1UOP - GLY PHE GLU PRO n/a n/a
10 1O6F - GLY SIN PRO n/a n/a
11 1UOQ - GLU PHE SER PRO n/a n/a
12 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
13 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
14 1H2Z - GLY SIN PRO n/a n/a
15 1QFM - SGL C3 H8 O3 S C([C@H](CS....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TDV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TDV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TDV; 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 : 3EQ9; Ligand: X97; 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: 3eq9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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