Receptor
PDB id Resolution Class Description Source Keywords
4F1L 1.9 Å EC: 2.4.2.30 HUMAN ARTD8 (PARP14, BAL2) - CATALYTIC DOMAIN IN COMPLEX WIT INHIBITOR A16(Z) HOMO SAPIENS NAD ADP-RIBOSE PARP14 BAL2 ARTD8 ARTD TRANSFERASE DOMAIRIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF LIGANDS FOR ADP-RIBOSYLTRANSFERASES VI DOCKING-BASED VIRTUAL SCREENING. J.MED.CHEM. V. 55 7706 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0RY A:1801;
B:1801;
C:1801;
D:1801;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
234.208 C11 H10 N2 O4 c1cc(...
NO3 A:1802;
C:1802;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYH 2.17 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
50% Homology Family (97)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QXU ic50 = 7 nM JKN C17 H14 F2 N2 O2 CC(C)(c1cc....
2 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
3 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
4 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
5 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
6 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
7 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
8 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
9 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
10 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
11 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
12 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
13 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
14 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
15 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
16 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
17 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
18 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
19 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
20 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
21 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
22 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
23 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
24 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
25 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
26 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
27 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
28 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
29 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
30 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
31 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
32 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
33 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
34 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
35 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
36 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
37 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
38 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
39 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
40 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
41 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
42 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
43 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
44 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
45 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
46 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
47 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
48 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
49 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
50 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
51 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
52 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
53 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
54 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
55 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
56 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
57 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
58 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
59 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
60 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
61 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
62 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
63 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
64 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
65 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
66 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
67 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
68 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
69 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
70 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
71 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
72 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
73 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
74 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
75 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
76 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
77 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
78 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
79 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
80 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
81 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
82 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
83 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
84 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
85 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
86 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
87 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
88 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
89 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
90 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
91 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
92 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
93 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
94 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
95 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
96 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
97 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0RY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0RY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0RY; Similar ligands found: 240
No: Ligand Similarity coefficient
1 KCH 0.9640
2 VAO 0.9529
3 XEV 0.9513
4 AV4 0.9415
5 QKU 0.9379
6 EFX 0.9363
7 AUV 0.9351
8 AV7 0.9343
9 L5D 0.9321
10 Q4G 0.9320
11 IQQ 0.9312
12 ELH 0.9306
13 VM7 0.9246
14 108 0.9224
15 G30 0.9220
16 ZYV 0.9211
17 5ER 0.9201
18 II4 0.9192
19 GZV 0.9189
20 NZ4 0.9188
21 Q2S 0.9182
22 4ZF 0.9156
23 RKY 0.9148
24 TIA 0.9124
25 0FS 0.9115
26 4UM 0.9085
27 M83 0.9080
28 4G2 0.9049
29 Q92 0.9047
30 08C 0.9028
31 2JP 0.9025
32 Q5M 0.9010
33 ZEA 0.9006
34 9RM 0.9005
35 1CE 0.8993
36 5F8 0.8992
37 TVC 0.8991
38 1AJ 0.8984
39 QUB 0.8974
40 0DJ 0.8973
41 UKV 0.8964
42 78P 0.8961
43 LLT 0.8958
44 PW8 0.8956
45 LIT 0.8955
46 28A 0.8953
47 H35 0.8952
48 NIR 0.8948
49 1ZC 0.8939
50 CG 0.8938
51 NNR 0.8933
52 D87 0.8933
53 57U 0.8930
54 5TZ 0.8930
55 0LO 0.8928
56 LI7 0.8926
57 KWV 0.8926
58 JCQ 0.8910
59 RK4 0.8901
60 120 0.8899
61 BXZ 0.8899
62 CMG 0.8896
63 802 0.8890
64 SNP 0.8888
65 M01 0.8888
66 BXS 0.8883
67 8M5 0.8883
68 ZME 0.8878
69 97K 0.8875
70 C0V 0.8874
71 N5B 0.8873
72 9CE 0.8872
73 RNP 0.8872
74 5VU 0.8865
75 JVD 0.8865
76 6DH 0.8858
77 C4E 0.8858
78 5FL 0.8855
79 0FR 0.8853
80 SOV 0.8851
81 HHV 0.8851
82 HCC 0.8849
83 1Q1 0.8834
84 FSU 0.8829
85 DBF 0.8829
86 1ER 0.8828
87 FC2 0.8825
88 00G 0.8824
89 WG8 0.8822
90 1XS 0.8821
91 BMZ 0.8815
92 7G2 0.8815
93 2QV 0.8810
94 RGK 0.8800
95 EEY 0.8798
96 3D8 0.8798
97 FTK 0.8796
98 4CN 0.8794
99 2LW 0.8793
100 L2K 0.8792
101 JCZ 0.8792
102 PZX 0.8792
103 8G6 0.8792
104 WVV 0.8791
105 CX4 0.8791
106 JSX 0.8788
107 B21 0.8786
108 536 0.8786
109 55D 0.8782
110 SZ5 0.8779
111 S2X 0.8770
112 FLF 0.8767
113 6PB 0.8767
114 4GU 0.8764
115 C0H 0.8762
116 1HP 0.8761
117 EEK 0.8757
118 BZC 0.8752
119 43U 0.8750
120 D80 0.8748
121 B98 0.8748
122 0V7 0.8745
123 6EN 0.8744
124 C0E 0.8744
125 27M 0.8742
126 BSV 0.8742
127 PW5 0.8741
128 T28 0.8741
129 NIY 0.8738
130 HAN 0.8738
131 34L 0.8737
132 NFZ 0.8735
133 3NM 0.8734
134 833 0.8733
135 HA6 0.8732
136 9ME 0.8730
137 C1E 0.8729
138 531 0.8729
139 EVO 0.8728
140 ID8 0.8727
141 FHV 0.8727
142 ZEZ 0.8727
143 BTQ 0.8727
144 3F4 0.8726
145 0LA 0.8725
146 581 0.8723
147 1HR 0.8722
148 1UA 0.8719
149 0QV 0.8718
150 7EH 0.8718
151 49P 0.8715
152 SQM 0.8714
153 NQ7 0.8713
154 122 0.8710
155 M02 0.8710
156 L22 0.8707
157 WUB 0.8706
158 25F 0.8705
159 U4J 0.8704
160 P4T 0.8701
161 KYN 0.8699
162 QR2 0.8698
163 43S 0.8697
164 41L 0.8697
165 6U5 0.8695
166 5P3 0.8695
167 KU1 0.8693
168 BNY 0.8692
169 UN9 0.8691
170 NPX 0.8690
171 HBI 0.8690
172 LL1 0.8690
173 IMI 0.8685
174 OAQ 0.8685
175 5WS 0.8682
176 LVB 0.8678
177 LDC 0.8674
178 VM1 0.8673
179 JWS 0.8672
180 H7S 0.8670
181 F40 0.8664
182 5B2 0.8662
183 DUL 0.8662
184 E9S 0.8659
185 2QU 0.8659
186 0HY 0.8655
187 103 0.8654
188 272 0.8650
189 6DQ 0.8650
190 TIZ 0.8647
191 5S9 0.8646
192 DXK 0.8645
193 92O 0.8644
194 S7S 0.8642
195 MUX 0.8641
196 3CA 0.8641
197 0K7 0.8640
198 3C5 0.8640
199 TLF 0.8634
200 2UD 0.8630
201 PIQ 0.8627
202 7L9 0.8622
203 69W 0.8620
204 HO6 0.8619
205 XEZ 0.8610
206 FZ6 0.8607
207 HPZ 0.8606
208 OA1 0.8602
209 3Q0 0.8602
210 SU9 0.8601
211 OLU 0.8600
212 7VY 0.8599
213 205 0.8598
214 5P7 0.8596
215 D8I 0.8595
216 QNM 0.8591
217 IJ4 0.8591
218 JFS 0.8591
219 47V 0.8588
220 FCW 0.8587
221 5TQ 0.8583
222 AH3 0.8582
223 2P3 0.8578
224 LEL 0.8571
225 2JX 0.8566
226 TCW 0.8561
227 AVX 0.8553
228 EAE 0.8549
229 LFK 0.8549
230 6ZW 0.8546
231 FCD 0.8539
232 EQU 0.8537
233 PRO GLY ALA 0.8537
234 D1G 0.8530
235 H70 0.8529
236 G14 0.8528
237 5M2 0.8526
238 S7D 0.8524
239 7SB 0.8523
240 YE7 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5lyh.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
Pocket No.: 2; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5lyh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
2 6W65 T9D 21.7617
APoc FAQ
Feedback