Receptor
PDB id Resolution Class Description Source Keywords
4UY1 2.2 Å EC: 3.1.1.4 NOVEL PYRAZOLE SERIES OF GROUP X SECRETORY PHOSPHOLIPASE A2 (SPLA2-X) INHIBITORS HOMO SAPIENS HYDROLASE FRAGMENT BASED LEAD GENERATION VIRTUAL SCREENINGDISCOVERY
Ref.: DISCOVERY OF A NOVEL PYRAZOLE SERIES OF GROUP X SEC PHOSPHOLIPASE A2 INHIBITOR (SPLA2X) VIA FRAGMENT BA VIRTUAL SCREENING BIOORG.MED.CHEM.LETT. V. 24 5251 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1133;
B:1130;
A:1132;
A:1131;
B:1131;
B:1132;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
TJM B:1129;
A:1130;
Valid;
Valid;
none;
none;
ic50 = 20 uM
221.279 C10 H11 N3 O S Cc1cc...
DMS A:1128;
B:1127;
A:1129;
B:1126;
A:1126;
B:1128;
A:1127;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
CA B:200;
A:200;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
1PE A:1125;
B:1125;
A:1124;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UY1 2.2 Å EC: 3.1.1.4 NOVEL PYRAZOLE SERIES OF GROUP X SECRETORY PHOSPHOLIPASE A2 (SPLA2-X) INHIBITORS HOMO SAPIENS HYDROLASE FRAGMENT BASED LEAD GENERATION VIRTUAL SCREENINGDISCOVERY
Ref.: DISCOVERY OF A NOVEL PYRAZOLE SERIES OF GROUP X SEC PHOSPHOLIPASE A2 INHIBITOR (SPLA2X) VIA FRAGMENT BA VIRTUAL SCREENING BIOORG.MED.CHEM.LETT. V. 24 5251 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
2 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
2 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
3 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
4 2B96 - ANN C8 H8 O3 COc1ccc(cc....
5 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
6 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
7 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
8 1XXS - STE C18 H36 O2 CCCCCCCCCC....
9 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
10 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
11 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
12 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
13 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
14 2AZY - CHD C24 H40 O5 C[C@H](CCC....
15 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
16 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
17 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
18 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
19 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
20 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
21 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
22 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
23 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
24 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
25 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
26 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
28 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
29 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
30 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
31 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
32 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
33 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
34 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
35 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
36 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
37 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
38 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
39 1TG4 - PHE LEU ALA TYR LYS n/a n/a
40 1SKG - VAL ALA PHE ARG SER n/a n/a
41 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
42 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
43 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
44 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
45 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
46 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
47 1TJK - PHE LEU SER THR LYS n/a n/a
48 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
49 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
50 1TJ9 - VAL ALA ARG SER n/a n/a
51 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
52 1SQZ - PHQ ILE ALA ARG SER n/a n/a
53 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
54 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
55 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
56 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
57 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
58 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
59 1TK4 - ALA ILE ARG SER n/a n/a
60 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
61 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
62 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
63 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
64 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
65 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
66 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
67 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
68 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TJM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TJM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UY1; Ligand: TJM; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 4uy1.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.003604 0.44192 None
2 4XUB 43D 0.003642 0.42425 None
3 4DM8 REA 0.01159 0.40828 1.52672
4 3VRV YSD 0.04918 0.40318 1.52672
5 5A5W GUO 0.03896 0.40275 1.52672
6 5K13 6Q7 0.01575 0.40189 1.52672
7 5N49 8LW 0.006361 0.42239 2.29008
8 5FDZ 5X0 0.003913 0.42278 2.52101
9 5G4R LF1 0.008227 0.40565 2.54237
10 1FNN ADP 0.00831 0.41157 3.05344
11 5HES 032 0.01464 0.40342 3.05344
12 4O4Z N2O 0.01812 0.40278 3.05344
13 4XNV BUR 0.007376 0.42899 3.81679
14 3RUU 37G 0.008419 0.42409 3.81679
15 4R38 RBF 0.008305 0.41342 3.81679
16 2W3L DRO 0.01451 0.40614 3.81679
17 3AHO 3A2 0.0194 0.40216 3.81679
18 3UCL NAP 0.04379 0.41789 4.58015
19 1NP7 FAD 0.01193 0.41666 4.58015
20 3EWK FAD 0.007597 0.4134 4.58015
21 4ZOM 4Q3 0.01828 0.41772 5.34351
22 3DLG GWE 0.04689 0.4123 5.34351
23 5DJT FMN 0.009539 0.40874 5.34351
24 5THQ NDP 0.02289 0.40519 5.34351
25 1IID NHM 0.03532 0.40496 5.34351
26 2Z6D FMN 0.006031 0.41813 5.38462
27 1ECM TSA 0.01021 0.40752 5.50459
28 4RW3 SHV 0.003458 0.43831 6.10687
29 2C0U FAD NBT 0.03037 0.40647 6.10687
30 1W5T ADP 0.01078 0.40432 6.10687
31 4M0R 644 0.0461 0.40152 6.10687
32 4E70 N7I 0.008941 0.42544 6.87023
33 4MRP GSH 0.01408 0.42246 6.87023
34 4EKQ NPO 0.01273 0.40093 6.87023
35 2PAV ATP 0.02196 0.40609 7.63359
36 4XVX P6G FDA 0.0276 0.40452 7.63359
37 4OMJ 2TX 0.02891 0.40241 7.63359
38 5HCY 60D 0.0216 0.41776 9.16031
39 2WKQ FMN 0.007335 0.41412 9.16031
40 5H2U 1N1 0.00211 0.40356 10.687
41 4MGA 27L 0.00542 0.42775 11.4504
42 3UUA 0CZ 0.008136 0.40588 11.4504
43 4X6F 3XU 0.02894 0.40849 12.2137
44 4F4P 0SB 0.04726 0.40964 14.5038
45 1XVB BHL 0.01049 0.43098 16.7939
46 5DEY 59T 0.03774 0.41146 18.3206
47 4LSJ LSJ 0.0242 0.41858 29.0076
48 4P6X HCY 0.01577 0.40018 31.2977
Pocket No.: 2; Query (leader) PDB : 4UY1; Ligand: TJM; Similar sites found: 32
This union binding pocket(no: 2) in the query (biounit: 4uy1.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.02664 0.41393 None
2 4TWP AXI 0.04052 0.40783 None
3 3KP6 SAL 0.01843 0.40455 None
4 1XAP TTB 0.01862 0.40052 1.52672
5 4U63 FAD 0.01007 0.42436 2.29008
6 3W54 RNB 0.01071 0.40852 2.29008
7 1F76 FMN 0.02252 0.4041 2.29008
8 3KMR EQN 0.01404 0.40472 3.81679
9 3T58 FAD 0.03001 0.40166 3.81679
10 1DB1 VDX 0.03686 0.40052 3.81679
11 4NJS G08 0.03514 0.40049 4.0404
12 5LGA 6VH 0.01073 0.43033 4.58015
13 2LBD REA 0.01987 0.4054 4.58015
14 5IXJ THR 0.04226 0.40338 4.58015
15 3B1M KRC 0.01877 0.40202 4.58015
16 4N1T 2GD 0.03501 0.40168 4.58015
17 4M73 M72 0.03312 0.40802 5.34351
18 1OVD ORO 0.03233 0.40761 5.34351
19 1OVD FMN 0.03233 0.40761 5.34351
20 4OB1 BUB 0.01799 0.40011 5.34351
21 3BQD DAY 0.01578 0.40573 6.10687
22 1LRI CLR 0.01721 0.40703 7.14286
23 2FXD DR7 0.02346 0.4071 8.08081
24 2AIB ERG 0.02453 0.40223 8.16327
25 5N7O 69Y 0.01538 0.40094 8.39695
26 5VRH PLM 0.008594 0.41547 10.687
27 3SXS PP2 0.0175 0.40184 11.4504
28 1SIV PSI 0.02979 0.4053 12.1212
29 1IDA 0PO 0.04183 0.40077 12.1212
30 2CHG ANP 0.01299 0.40988 12.2137
31 4BQS K2Q 0.006185 0.40539 17.5573
32 1DNP FAD 0.01469 0.41477 19.8473
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