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Receptor
PDB id Resolution Class Description Source Keywords
3PE6 1.35 Å EC: 3.1.1.23 CRYSTAL STRUCTURE OF A SOLUBLE FORM OF HUMAN MGLL IN COMPLEX INHIBITOR HOMO SAPIENS ALPHA-BETA HYDROLASE FOLD LIPASE 2-ARACHIDONYL-GLYCEROL MASSOCIATED HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: CRYSTAL STRUCTURE OF A SOLUBLE FORM OF HUMAN MONOGL LIPASE IN COMPLEX WITH AN INHIBITOR AT 1.35 A RESOL PROTEIN SCI. V. 20 670 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZYH A:304;
Valid;
none;
submit data
446.545 C25 H30 N6 O2 c1cnc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZUN 1.35 Å EC: 3.1.1.23 CRYSTAL STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE IN COMPLE COMPOUND 3L HOMO SAPIENS MONOACYLGLYCEROL LIPASE HYDROLASE-INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF PIPERAZINYL PYRROLIDIN-2-ONES AS A NOVEL SERIES OF REVERSIBLE MONOACYLGLYCEROL LIPASE INHIBITORS J. MED. CHEM. V. 61 9205 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PE6 - ZYH C25 H30 N6 O2 c1cnc(nc1)....
2 5ZUN ic50 = 0.64 nM 9JX C24 H23 Cl N4 O2 S c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZYH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZYH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZUN; Ligand: 9JX; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 5zun.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 1ONI BEZ None
3 2Y7P SAL 0.917431
4 3O94 NCA 1.4218
5 5N53 8NB 1.53846
6 5UNJ RJW 1.63265
7 1VJ7 GPX 1.63934
8 5WS9 ATP 1.96721
9 2EXK XYS XYS 2.62295
10 1GPJ CIT 2.95082
11 5I8F ML1 3.0303
12 1M1B SPV 3.05085
13 2GBB CIT 3.20513
14 5HC0 NPO 3.27869
15 1QGI GCS GCS NAG 3.4749
16 1WM1 PTB 3.60656
17 2BMB PMM 3.60656
18 4JGP PYR 3.68664
19 1EB9 HBA 3.81679
20 6IKG MET ALA ALA 3.93443
21 4JUI EGR 3.93443
22 4OB6 S2T 3.93443
23 2VPY PCI 3.95257
24 4HIA FMN 3.97727
25 4K10 NI9 4.2623
26 2HVW DDN 4.34783
27 1LBT T80 4.59016
28 1U29 I3P 4.65116
29 2Z6C FMN 4.65116
30 3I7S PYR 4.79452
31 2WKW W22 4.91803
32 2G2Y MLI 4.91803
33 5NV9 SLB 4.91803
34 3X27 TRP 4.91803
35 4RQL SNE 4.91803
36 2REG CHT 5.03356
37 2HU5 GLY PHE 5.2459
38 1Q8A HCS 5.2459
39 3BOF HCS 5.2459
40 3UNG ADP 5.33911
41 3IVM ZPR 5.57377
42 3TLC 7MD 5.57377
43 1Y7I SAL 5.59701
44 5ZRR 9J3 5.66038
45 1GXS DKA 5.92593
46 4CIB 7UZ 6.22951
47 1JU4 BEZ 6.22951
48 1WHT BZS 6.25
49 4A3U NCA 6.88525
50 1JT2 FER 7.08955
51 1KTG AMP 7.24638
52 2ZL4 ALA ALA ALA ALA 7.65306
53 6GI2 8SW 8.15603
54 4MYD 164 8.33333
55 5CXX FER 8.72727
56 2FDW D3G 9.18033
57 1GT6 OLA 9.29368
58 2QJY UQ2 10.1639
59 5JIB OIA 11.4754
60 5XH2 NPO 12.2137
61 4CFS HQD 12.5436
62 4G9E C4L 12.5448
63 4UHF BUA 14.1844
64 1IUP ALQ 15.9574
65 2W9S TOP 16.7702
66 1NKI PPF 17.7778
67 2RHW C0E 18.7279
68 3HSS MLA 19.3443
69 5YAS FAC 19.4553
70 2WUF KEM 19.9313
71 6AP6 TLF 20.4461
72 6AP8 BNY 21.5613
73 1XRO LEU 22.8669
74 1UWC FER 23.7548
75 2OCI TYC 26.378
76 5AOA PPI 30.0699
77 4FBL SPD 32.7402
78 1A8U BEZ 33.213
79 4LXH C1E 33.213
80 2WTN FER 35.4582
81 3QM1 ZYC 36.2264
82 1A8S PPI 39.9267
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