Receptor
PDB id Resolution Class Description Source Keywords
5JAP 2.46 Å EC: 3.1.1.47 EXPLOITATION OF A NOVEL BINDING POCKET IN HUMAN LIPOPROTEIN- PHOSPHOLIPASE A2 (LP-PLA2) DISCOVERED THROUGH X-F RAGMENT SCREENING HOMO SAPIENS PHOSPHOLIPASE LIPID METABOLISM HYDROLASE
Ref.: EXPLOITATION OF A NOVEL BINDING POCKET IN HUMAN LIPOPROTEIN-ASSOCIATED PHOSPHOLIPASE A2 (LP-PLA2) D THROUGH X-RAY FRAGMENT SCREENING. J.MED.CHEM. V. 59 5356 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6HZ A:504;
 Valid;
 none;
 ic50 = 0.23 uM
277.36 C19 H19 N O Cc1cc...
CL A:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
CA A:501;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
DMS A:503;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
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: 6HZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6HZ 1 1
2 6HO 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: 6HZ; Similar ligands found: 19
No: Ligand Similarity coefficient
1 6HV 0.9828
2 6HW 0.9621
3 KTK 0.9067
4 9F5 0.8962
5 4ZK 0.8826
6 1TM 0.8823
7 6QO 0.8788
8 69W 0.8761
9 4B2 0.8736
10 9JW 0.8727
11 U5P 0.8674
12 PZB 0.8667
13 5Q6 0.8664
14 9JQ 0.8649
15 PRO GLY ALA 0.8634
16 C5P 0.8616
17 2GE 0.8614
18 9KL 0.8599
19 JWD 0.8576
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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