Receptor
PDB id Resolution Class Description Source Keywords
5LZ4 2.07 Å EC: 3.1.1.47 FRAGMENT-BASED INHIBITORS OF LIPOPROTEIN ASSOCIATED PHOSPHOL HOMO SAPIENS LP-PLA2 PHOSPHOLIPASE HYDROLASE LIPID METABOLISM INHIBITOPLA2#4
Ref.: FRAGMENT-BASED APPROACH TO THE DEVELOPMENT OF AN OR BIOAVAILABLE LACTAM INHIBITOR OF LIPOPROTEIN-ASSOCI PHOSPHOLIPASE A2 (LP-PLA2). J. MED. CHEM. V. 59 10738 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:501;
A:502;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
7BW A:503;
 Valid;
 none;
 Kd = 2 uM
276.306 C15 H17 F N2 O2 CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LP1 1.91 Å EC: 3.1.1.47 CRYSTAL STRUCTURE OF HUMAN LIPOPROTEIN-ASSOCIATED PHOSPHOLIP COMPLEX WITH A [1.1.1]BICYCLOPENTANE-CONTAINING INHIBITOR AR ESOLUTION. HOMO SAPIENS PLASMA PLATELET-ACTIVATING FACTOR ACETYLHYDROLASE SECRETED ALPHA/BETA-HYDROLASE-FOLD LDL-BOUND; LIPOPROTEIN ASSOCIATEPHOSPHOLIPASE A2 LP-PLA2 GROUP VIIA PLA2 GLYCOPROTEIN HLIPID DEGRADATION POLYMORPHISM SECRETED HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: INVESTIGATION OF A BICYCLO[1.1.1]PENTANE AS A PHENY REPLACEMENT WITHIN AN LPPLA2 INHIBITOR. ACS MED CHEM LETT V. 8 43 2017
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5YE8 ic50 ~ 1 mM 8U3 C7 H7 F2 N O2 S CS(=O)(=O)....
2 5JAH - 6HQ C6 H10 N2 O2 CC1(C(=O)N....
3 5JAP ic50 = 0.23 uM 6HZ C19 H19 N O Cc1ccccc1c....
4 5LZ4 Kd = 2 uM 7BW C15 H17 F N2 O2 CC1(CC(=O)....
5 5JAL Kd = 980 uM 6HO C11 H10 F N O c1cc(cc(c1....
6 5YE9 ic50 = 355 nM 8U6 C25 H19 N3 O4 S CC(=O)Nc1c....
7 5JAN - 6HP C10 H16 N2 O3 CC(C)COC1=....
8 5JAS ic50 = 1.7 uM 6HW C17 H16 N2 S Cc1ccccc1c....
9 5LZ9 ic50 = 0.12 uM 7BR C19 H23 F N2 O4 S CC1(CCS(=O....
10 5LZ2 ic50 ~ 1 mM 7BX C10 H10 N2 O2 S c1cc(cc(c1....
11 5YE7 ic50 = 3431 nM 8U0 C24 H20 N2 O4 S CC(=O)Nc1c....
12 5JAT ic50 = 0.23 uM 6HR C20 H22 N2 O S Cc1ccccc1c....
13 5LZ8 ic50 = 0.98 uM 7BP C17 H21 F N2 O2 CC(C)(C)[C....
14 5JAU ic50 = 0.0014 uM 6HU C23 H30 N4 O3 Cc1ccccc1c....
15 5LZ7 Kd = 0.53 uM 7BK C20 H19 F N2 O2 C[C@@]1(CC....
16 5YEA ic50 = 5 nM 8U9 C21 H12 Cl F3 N2 O5 S c1cc(ccc1C....
17 5LYY ic50 = 14 uM 7BJ C16 H19 F N2 O3 c1cc(ccc1O....
18 5LP1 ic50 = 0.398 nM 71H C35 H38 F4 N4 O2 S CCN(CC)CCN....
19 5JAR ic50 = 2 uM 6HV C18 H15 N O S Cc1ccccc1c....
20 5LZ5 Kd = 0.45 uM 7K4 C20 H19 F N2 O2 C[C@]1(CC(....
21 5I8P Kd = 0.000000064 M VQ7 C23 H19 Cl F5 N3 O5 S CN1C(=CC(=....
22 5JAD Kd = 3.4 mM FB2 C6 H7 N O2 S c1ccc(cc1)....
23 5JAO - 6HX C13 H12 Cl N Cc1ccc(cc1....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5YE8 ic50 ~ 1 mM 8U3 C7 H7 F2 N O2 S CS(=O)(=O)....
2 5JAH - 6HQ C6 H10 N2 O2 CC1(C(=O)N....
3 5JAP ic50 = 0.23 uM 6HZ C19 H19 N O Cc1ccccc1c....
4 5LZ4 Kd = 2 uM 7BW C15 H17 F N2 O2 CC1(CC(=O)....
5 5JAL Kd = 980 uM 6HO C11 H10 F N O c1cc(cc(c1....
6 5YE9 ic50 = 355 nM 8U6 C25 H19 N3 O4 S CC(=O)Nc1c....
7 5JAN - 6HP C10 H16 N2 O3 CC(C)COC1=....
8 5JAS ic50 = 1.7 uM 6HW C17 H16 N2 S Cc1ccccc1c....
9 5LZ9 ic50 = 0.12 uM 7BR C19 H23 F N2 O4 S CC1(CCS(=O....
10 5LZ2 ic50 ~ 1 mM 7BX C10 H10 N2 O2 S c1cc(cc(c1....
11 5YE7 ic50 = 3431 nM 8U0 C24 H20 N2 O4 S CC(=O)Nc1c....
12 5JAT ic50 = 0.23 uM 6HR C20 H22 N2 O S Cc1ccccc1c....
13 5LZ8 ic50 = 0.98 uM 7BP C17 H21 F N2 O2 CC(C)(C)[C....
14 5JAU ic50 = 0.0014 uM 6HU C23 H30 N4 O3 Cc1ccccc1c....
15 5LZ7 Kd = 0.53 uM 7BK C20 H19 F N2 O2 C[C@@]1(CC....
16 5YEA ic50 = 5 nM 8U9 C21 H12 Cl F3 N2 O5 S c1cc(ccc1C....
17 5LYY ic50 = 14 uM 7BJ C16 H19 F N2 O3 c1cc(ccc1O....
18 5LP1 ic50 = 0.398 nM 71H C35 H38 F4 N4 O2 S CCN(CC)CCN....
19 5JAR ic50 = 2 uM 6HV C18 H15 N O S Cc1ccccc1c....
20 5LZ5 Kd = 0.45 uM 7K4 C20 H19 F N2 O2 C[C@]1(CC(....
21 5I8P Kd = 0.000000064 M VQ7 C23 H19 Cl F5 N3 O5 S CN1C(=CC(=....
22 5JAD Kd = 3.4 mM FB2 C6 H7 N O2 S c1ccc(cc1)....
23 5JAO - 6HX C13 H12 Cl N Cc1ccc(cc1....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5YE8 ic50 ~ 1 mM 8U3 C7 H7 F2 N O2 S CS(=O)(=O)....
2 5JAH - 6HQ C6 H10 N2 O2 CC1(C(=O)N....
3 5JAP ic50 = 0.23 uM 6HZ C19 H19 N O Cc1ccccc1c....
4 5LZ4 Kd = 2 uM 7BW C15 H17 F N2 O2 CC1(CC(=O)....
5 5JAL Kd = 980 uM 6HO C11 H10 F N O c1cc(cc(c1....
6 5YE9 ic50 = 355 nM 8U6 C25 H19 N3 O4 S CC(=O)Nc1c....
7 5JAN - 6HP C10 H16 N2 O3 CC(C)COC1=....
8 5JAS ic50 = 1.7 uM 6HW C17 H16 N2 S Cc1ccccc1c....
9 5LZ9 ic50 = 0.12 uM 7BR C19 H23 F N2 O4 S CC1(CCS(=O....
10 5LZ2 ic50 ~ 1 mM 7BX C10 H10 N2 O2 S c1cc(cc(c1....
11 5YE7 ic50 = 3431 nM 8U0 C24 H20 N2 O4 S CC(=O)Nc1c....
12 5JAT ic50 = 0.23 uM 6HR C20 H22 N2 O S Cc1ccccc1c....
13 5LZ8 ic50 = 0.98 uM 7BP C17 H21 F N2 O2 CC(C)(C)[C....
14 5JAU ic50 = 0.0014 uM 6HU C23 H30 N4 O3 Cc1ccccc1c....
15 5LZ7 Kd = 0.53 uM 7BK C20 H19 F N2 O2 C[C@@]1(CC....
16 5YEA ic50 = 5 nM 8U9 C21 H12 Cl F3 N2 O5 S c1cc(ccc1C....
17 5LYY ic50 = 14 uM 7BJ C16 H19 F N2 O3 c1cc(ccc1O....
18 5LP1 ic50 = 0.398 nM 71H C35 H38 F4 N4 O2 S CCN(CC)CCN....
19 5JAR ic50 = 2 uM 6HV C18 H15 N O S Cc1ccccc1c....
20 5LZ5 Kd = 0.45 uM 7K4 C20 H19 F N2 O2 C[C@]1(CC(....
21 5I8P Kd = 0.000000064 M VQ7 C23 H19 Cl F5 N3 O5 S CN1C(=CC(=....
22 5JAD Kd = 3.4 mM FB2 C6 H7 N O2 S c1ccc(cc1)....
23 5JAO - 6HX C13 H12 Cl N Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7BW; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 7BW 1 1
2 7K4 0.662162 0.916667
3 7BK 0.662162 0.916667
4 7BP 0.597222 0.948276
5 7BR 0.53012 0.701299
Similar Ligands (3D)
Ligand no: 1; Ligand: 7BW; Similar ligands found: 18
No: Ligand Similarity coefficient
1 6IP 0.8812
2 M62 0.8760
3 5RU 0.8747
4 EX7 0.8742
5 F91 0.8731
6 C17 0.8730
7 0RB 0.8724
8 9M9 0.8715
9 CHJ 0.8709
10 G27 0.8694
11 PZJ 0.8694
12 28C 0.8683
13 CMZ 0.8637
14 TQT 0.8633
15 S16 0.8581
16 IPJ 0.8549
17 1UA 0.8537
18 1OX 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LP1; Ligand: 71H; 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: 5lp1.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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