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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 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
5OWC 1.75 Å EC: 3.1.1.4 INDOLE-2 CARBOXAMIDES AS SELECTIVE SECRETED PHOSPHOLIPASE A2 (SPLA2-X) INHIBITORS HOMO SAPIENS INHIBITOR SECRETED PHOSPHOLIPASE LIPID BINDING PROTEIN
Ref.: DISCOVERY OF A SERIES OF INDOLE-2 CARBOXAMIDES AS S SECRETED PHOSPHOLIPASE A2TYPE X (SPLA2-X) INHIBITOR ACS MED CHEM LETT V. 9 594 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
2 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
3 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
4 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
2 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
3 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
4 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
5 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
50% Homology Family (84)
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 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
3 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
4 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
5 1XXS - STE C18 H36 O2 CCCCCCCCCC....
6 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
7 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
8 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
9 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
10 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
11 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
12 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
13 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
14 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
15 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
16 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
17 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
18 2B96 - ANN C8 H8 O3 COc1ccc(cc....
19 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
20 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
21 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
22 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
23 2AZY - CHD C24 H40 O5 C[C@H](CCC....
24 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
25 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
26 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
28 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
29 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
30 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
31 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
32 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
33 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
34 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
35 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
36 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
37 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
38 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
39 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
40 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
41 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
42 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
43 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
44 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
45 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
46 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
47 1TG4 - PHE LEU ALA TYR LYS n/a n/a
48 1SKG - VAL ALA PHE ARG SER n/a n/a
49 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
50 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
51 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
52 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
53 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
54 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
55 1TJK - PHE LEU SER THR LYS n/a n/a
56 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
57 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
58 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
59 1TJ9 - VAL ALA ARG SER n/a n/a
60 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
61 1SQZ - PHQ ILE ALA ARG SER n/a n/a
62 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
63 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
64 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
65 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
66 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
67 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
68 1TK4 - ALA ILE ARG SER n/a n/a
69 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
71 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
72 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
73 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
74 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
75 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
76 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
77 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
78 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
79 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
80 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
81 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
82 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
83 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
84 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 : 5OWC; Ligand: AYZ; Similar sites found with APoc: 151
This union binding pocket(no: 1) in the query (biounit: 5owc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5Z3I ADE None
3 1MID LAP None
4 3KP6 SAL None
5 3KU0 ADE None
6 5X80 SAL None
7 5ET3 60C None
8 4MNS 2AX None
9 1NU4 MLA None
10 4TV1 36M None
11 5N49 8LW None
12 4EXO PYR None
13 1BWO LPC None
14 2BHW XAT None
15 2V57 PRL None
16 5TPX 7H7 None
17 2PR5 FMN None
18 5DXG EST None
19 2QZT PLM None
20 2YLD CMO None
21 6BR8 PGV None
22 4V1F BQ1 None
23 3LE7 ADE 1.63934
24 3BP1 GUN 1.63934
25 2WTN FER 1.63934
26 2GBB CIT 1.63934
27 6GG9 FMN 1.63934
28 1G5N UAP SGN IDS SGN 1.63934
29 4DNJ ANN 1.63934
30 3WUR O4B 1.63934
31 4UP4 GAL NAG 1.63934
32 5N81 8Q2 1.63934
33 2O1C PPV 2.45902
34 1QCI ADE 2.45902
35 3W54 RNB 2.45902
36 1XX4 BAM 2.45902
37 2Z6C FMN 2.45902
38 5FDZ 5X0 2.52101
39 5SVV FMN 3.27869
40 3AQT RCO 3.27869
41 5X20 AOT 3.27869
42 1FNN ADP 3.27869
43 3FXU TSU 4.09836
44 4XNV BUR 4.09836
45 5EY9 5SV 4.09836
46 3AI3 SOE 4.09836
47 3OKI OKI 4.09836
48 3RUU 37G 4.09836
49 1HE1 AF3 4.09836
50 5OFW 9TW 4.09836
51 2ZSH GA3 4.09836
52 4NJH 2K8 4.09836
53 4NJH SAM 4.09836
54 4R38 RBF 4.09836
55 1U6R ADP 4.09836
56 3B99 U51 4.09836
57 1RV1 IMZ 4.70588
58 5NM7 GLY 4.91803
59 3G5D 1N1 4.91803
60 5OLK DTP 4.91803
61 1VKF CIT 4.91803
62 3SZB I1E 4.91803
63 2B56 U5P 4.91803
64 6CAY ERG 4.91803
65 4OHU NAD 4.91803
66 5FUS DAO 4.91803
67 5HCY 60D 4.91803
68 4OHU 2TK 4.91803
69 1GPM AMP 4.91803
70 2ZX2 RAM 4.91803
71 3T50 FMN 5.46875
72 1ECM TSA 5.50459
73 5MB4 NAG 5.7377
74 3HP9 CF1 5.7377
75 1R6N 434 5.7377
76 1RM0 NAI 5.7377
77 5MB4 NDG 5.7377
78 4ORM ORO 5.7377
79 4ORM FMN 5.7377
80 4ORM 2V6 5.7377
81 2Y4O DLL 5.7377
82 3ZS7 ATP 5.7377
83 2C3H GLC GLC 6.12245
84 4RW3 SHV 6.55738
85 2HZL PYR 6.55738
86 1ZED PNP 6.55738
87 1T0S BML 6.55738
88 4K90 MLA 6.55738
89 5LX9 OLB 6.55738
90 1GVF PGH 6.55738
91 6BVM EBV 6.55738
92 6BVK EAV 6.55738
93 4URX FK1 6.55738
94 3DTU DXC 6.55738
95 6BVJ EAS 6.55738
96 3EBL GA4 6.55738
97 2C0U FAD NBT 6.55738
98 6BVI EC4 6.55738
99 3ZQE DXC 7.37705
100 4E70 N7I 7.37705
101 2D09 FLV 7.37705
102 4LED XXR 7.37705
103 3PA8 621 7.37705
104 3NB0 G6P 7.37705
105 4MRP GSH 7.37705
106 3V1S 0LH 7.37705
107 4P5Z Q7M 7.37705
108 3D78 NBB 7.56302
109 1N8V BDD 8.03571
110 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.19672
111 2QES ADE 8.19672
112 3RWP ABQ 8.19672
113 4PVR ASP 8.19672
114 5OSW DIU 8.19672
115 1MRH FMC 8.19672
116 6B8O PSF 8.19672
117 1XZ3 ICF 9.01639
118 5MDH MAK 9.01639
119 4RKK GLC GLC GLC GLC GLC GLC 9.01639
120 1M2T ADE 9.01639
121 5EK3 5PK 9.01639
122 4AG8 AXI 9.01639
123 5YJS SAL 9.01639
124 2XN3 ID8 9.83607
125 3EWK FAD 9.83607
126 4WUJ FMN 9.83607
127 3BJC WAN 9.83607
128 5C9J DAO 10.101
129 4DDY DN6 10.6557
130 2Y69 CHD 10.6557
131 2NGR AF3 10.6557
132 6GBV FMN 10.6557
133 3RMK BML 10.8434
134 3D72 FAD 11.4754
135 3KXW 1ZZ 11.4754
136 4UCC ZKW 11.4754
137 3E7O 35F 11.4754
138 3DLS ADP 11.4754
139 5ZCO CHD 11.7647
140 5Z84 CHD 11.7647
141 1C1D PHE 12.2951
142 5IM3 DTP 13.1148
143 1P4V GLY 13.1148
144 3ZO7 K6H 13.8298
145 1PZO CBT 17.2131
146 5L2R MLA 17.2131
147 1XVB BHL 18.0328
148 1ZEI CRS 18.8679
149 1SDW IYT 22.1311
150 1UO4 PIH 41.1765
151 1UO5 PIH 41.1765
Pocket No.: 2; Query (leader) PDB : 5OWC; Ligand: AYZ; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 5owc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4RSZ CPT None
2 4XUB 43D None
3 3SCH TB6 None
4 4EES FMN None
5 4UYE 9F9 None
6 2IDO TMP None
7 4EMV 0R9 None
8 4IA6 EIC 2.45902
9 5ML0 P2L 2.72727
10 4GCZ FMN 3.27869
11 5HM3 649 4.09836
12 4REF 3N0 4.09836
13 1JT2 FER 4.09836
14 5TWB FAD 4.91803
15 4ZM4 PLP 4.91803
16 2Z6D FMN 5.7377
17 5LWY OLB 6.55738
18 6BVL EBY 6.55738
19 2D5X L35 6.55738
20 4RW3 TDA 6.55738
21 5UC1 486 6.55738
22 4MGA 27L 7.37705
23 4MG9 27K 7.37705
24 1QX4 FAD 8.19672
25 1MT1 AG2 8.84956
26 1YC4 43P 9.01639
27 2XN5 FUN 9.83607
28 3KJQ B94 11.4754
29 3IS2 FAD 12.2951
30 3NJQ NJQ 14.7541
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