Receptor
PDB id Resolution Class Description Source Keywords
5G3M 1.85 Å EC: 3.1.1.4 DISCOVERY OF A NOVEL SECRETED PHOSPHOLIPASE A2 (SPLA2) INHIB HOMO SAPIENS HYDROLASE SPLA2 CARDIOVASCULAR DISEASE INHIBITOR FRAGMEN
Ref.: DISCOVERY OF AZD2716: A NOVEL SECRETED PHOSPHOLIPAS (SPLA2) INHIBITOR FOR THE TREATMENT OF CORONARY ART DISEASE ACS MED.CHEM.LETT. V. 7 884 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1129;
B:1131;
B:1130;
A:1133;
A:1131;
A:1130;
B:1129;
A:1132;
A:1128;
B:1132;
A:1127;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
9JH B:1133;
A:1134;
 Valid;
Valid;
 none;
none;
 ic50 = 2.2 uM
211.259 C14 H13 N O c1ccc...
DMS A:1141;
A:1126;
B:1124;
B:1125;
B:1126;
A:1140;
A:1125;
A:1124;
B:1127;
B:1128;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
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...
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 17 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 = 2.2 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 13 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 = 2.2 uM 9JH C14 H13 N O c1ccc(cc1)....
5 6G5J ic50 = 0.2 uM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
50% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 6PWH - VRD C21 H20 N2 O5 CCc1c(c2c(....
7 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
8 6MQF - AIN C9 H8 O4 CC(=O)Oc1c....
9 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
10 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
11 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
12 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
13 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
14 4YV5 Kd = 0.6 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
15 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
16 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
17 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
18 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
19 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
20 2B96 - ANN C8 H8 O3 COc1ccc(cc....
21 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
22 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
23 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
24 5G3M ic50 = 2.2 uM 9JH C14 H13 N O c1ccc(cc1)....
25 2AZY - CHD C24 H40 O5 C[C@H](CCC....
26 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
28 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
29 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
30 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
31 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
32 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
33 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
34 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
35 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
36 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
37 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
38 3QLM Ki = 0.0000158 M PLM C16 H32 O2 CCCCCCCCCC....
39 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
40 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
41 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
42 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
43 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
44 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
45 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
46 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
47 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
48 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
49 1TG4 - PHE LEU ALA TYR LYS n/a n/a
50 1SKG - VAL ALA PHE ARG SER n/a n/a
51 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
52 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
53 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
54 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
55 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
56 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
57 1TJK - PHE LEU SER THR LYS n/a n/a
58 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
59 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
60 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
61 1TJ9 - VAL ALA ARG SER n/a n/a
62 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
63 1SQZ - PHQ ILE ALA ARG SER n/a n/a
64 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
65 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
66 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
67 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
68 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
69 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
70 1TK4 - ALA ILE ARG SER n/a n/a
71 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
72 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
73 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
74 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
75 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
76 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
77 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
78 6G5J ic50 = 0.2 uM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
79 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
80 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
81 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
82 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
83 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
84 1OXR Kd = 0.000000064 M AIN C9 H8 O4 CC(=O)Oc1c....
85 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
86 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9JH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9JH 1 1
2 UNU 0.470588 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: 9JH; Similar ligands found: 229
No: Ligand Similarity coefficient
1 GJG 0.9751
2 G8V 0.9746
3 A7Q 0.9592
4 R7T 0.9591
5 QTD 0.9547
6 W1G 0.9475
7 9VQ 0.9449
8 9AG 0.9421
9 E9P 0.9388
10 PV4 0.9378
11 BZM 0.9376
12 0OM 0.9371
13 QTK 0.9348
14 JF5 0.9347
15 OJD 0.9337
16 5NR 0.9334
17 22F 0.9327
18 SOJ 0.9324
19 TPM 0.9299
20 MJ5 0.9291
21 F91 0.9290
22 S0F 0.9278
23 3VR 0.9278
24 5R9 0.9275
25 A8K 0.9271
26 Q8D 0.9262
27 0OO 0.9249
28 14N 0.9245
29 7ZO 0.9244
30 N2Y 0.9242
31 4MP 0.9234
32 CH8 0.9230
33 FPL 0.9230
34 4FP 0.9230
35 VIB 0.9228
36 FQY 0.9210
37 848 0.9200
38 2L1 0.9195
39 PZX 0.9189
40 HX8 0.9176
41 8EU 0.9168
42 S8P 0.9151
43 00G 0.9135
44 FCW 0.9131
45 JGY 0.9131
46 3IP 0.9130
47 5R8 0.9126
48 5TO 0.9115
49 H48 0.9112
50 Q9P 0.9108
51 WCU 0.9102
52 6C5 0.9101
53 DBE 0.9098
54 8OE 0.9097
55 BGK 0.9090
56 8OB 0.9078
57 HXY 0.9078
58 FT1 0.9076
59 LVP 0.9076
60 C6Z 0.9075
61 M2E 0.9066
62 YIE 0.9064
63 DCN 0.9063
64 11X 0.9061
65 BSU 0.9043
66 PFT 0.9043
67 REG 0.9043
68 S46 0.9038
69 9ME 0.9030
70 M25 0.9022
71 B5A 0.9021
72 0OY 0.9019
73 1KN 0.9014
74 JE7 0.9013
75 3G3 0.9011
76 ZW2 0.9002
77 QTJ 0.9001
78 FT3 0.9000
79 HA6 0.8999
80 EQW 0.8995
81 NAL 0.8995
82 CWP 0.8995
83 HLP 0.8986
84 S0B 0.8982
85 TCL 0.8982
86 RPN 0.8979
87 QTV 0.8978
88 U55 0.8973
89 TCC 0.8972
90 SCE 0.8971
91 CHQ 0.8971
92 PTR 0.8967
93 4AF 0.8963
94 TCT 0.8962
95 JA3 0.8959
96 WDT 0.8955
97 P93 0.8947
98 3W1 0.8947
99 4EU 0.8946
100 4WF 0.8945
101 RK4 0.8945
102 4YE 0.8944
103 A18 0.8943
104 TEF 0.8938
105 MQR 0.8934
106 FZ3 0.8930
107 JFZ 0.8925
108 69K 0.8923
109 YIP 0.8922
110 STV 0.8916
111 JOT 0.8914
112 7N8 0.8913
113 1OH 0.8908
114 MQS 0.8905
115 856 0.8904
116 2JX 0.8899
117 JVD 0.8896
118 JCQ 0.8895
119 PB2 0.8892
120 2L2 0.8887
121 FT2 0.8881
122 5O5 0.8879
123 YIH 0.8879
124 H35 0.8876
125 50Q 0.8875
126 LZ4 0.8870
127 LJ4 0.8867
128 1HR 0.8866
129 0QA 0.8866
130 J4K 0.8864
131 1V6 0.8863
132 D1Y 0.8862
133 B15 0.8859
134 TYP 0.8857
135 CT0 0.8853
136 0QX 0.8852
137 AX4 0.8851
138 2OH 0.8850
139 EXG 0.8847
140 EMU 0.8845
141 J1K 0.8842
142 NRG 0.8840
143 Q86 0.8840
144 DA2 0.8840
145 27M 0.8837
146 3KJ 0.8835
147 ESJ 0.8827
148 EXP 0.8824
149 FT6 0.8823
150 EYY 0.8818
151 RE4 0.8816
152 XI7 0.8814
153 AX5 0.8814
154 FB4 0.8813
155 4YF 0.8802
156 EPE 0.8795
157 9W7 0.8787
158 AT2 0.8780
159 IXG 0.8776
160 4KN 0.8773
161 JD7 0.8773
162 6FG 0.8772
163 EUH 0.8772
164 IPJ 0.8770
165 4CF 0.8769
166 A5K 0.8769
167 GNW 0.8764
168 6DH 0.8762
169 KHP 0.8760
170 NFZ 0.8758
171 TBJ 0.8754
172 9MK 0.8751
173 PPN 0.8750
174 CHV 0.8749
175 ENO 0.8745
176 KUP 0.8742
177 M28 0.8737
178 EAT 0.8730
179 GNR 0.8728
180 YI6 0.8716
181 RYY 0.8710
182 VD9 0.8710
183 PV2 0.8709
184 DX6 0.8708
185 MGI 0.8708
186 6JD 0.8706
187 TYR 0.8704
188 PV1 0.8700
189 M62 0.8694
190 BZQ 0.8690
191 0QV 0.8682
192 OX3 0.8679
193 9RK 0.8679
194 1CE 0.8676
195 BC3 0.8668
196 2P3 0.8666
197 4AU 0.8665
198 GHQ 0.8665
199 536 0.8664
200 AZY 0.8663
201 4BX 0.8660
202 BSA 0.8657
203 PNP 0.8653
204 36M 0.8652
205 DP4 0.8651
206 DE7 0.8650
207 A6H 0.8646
208 MS0 0.8646
209 S0J 0.8645
210 EYJ 0.8644
211 YUG 0.8627
212 5WK 0.8614
213 4MB 0.8609
214 657 0.8607
215 GVQ 0.8601
216 EG0 0.8600
217 92O 0.8599
218 KU1 0.8598
219 1EP 0.8597
220 613 0.8592
221 6PG 0.8585
222 V15 0.8584
223 SYE 0.8570
224 HAR 0.8555
225 8Y7 0.8542
226 ADN 0.8540
227 ERZ 0.8529
228 W23 0.8524
229 VJJ 0.8511
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: 1
This union binding pocket(no: 1) in the query (biounit: 5owc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6N9H 308 6.25
Pocket No.: 2; Query (leader) PDB : 5OWC; Ligand: AYZ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5owc.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC None
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