Receptor
PDB id Resolution Class Description Source Keywords
6FYM 2.15 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH ITK1 HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: A POTENT AND SELECTIVE PARP11 INHIBITOR SUGGESTS CO BETWEEN CELLULAR LOCALIZATION AND CATALYTIC ACTIVIT CELL CHEM BIOL V. 25 1547 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EBB A:1901;
B:1901;
C:1901;
D:1901;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
298.363 C15 H14 N4 O S Cc1cc...
NO3 D:1902;
C:1902;
 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: EBB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EBB 1 1
2 0RU 0.459459 0.957447
Similar Ligands (3D)
Ligand no: 1; Ligand: EBB; Similar ligands found: 226
No: Ligand Similarity coefficient
1 QDR 0.9321
2 AOB 0.9275
3 753 0.9259
4 F91 0.9196
5 IZ9 0.9192
6 5V3 0.9111
7 2ZI 0.9097
8 M62 0.9093
9 5WW 0.9072
10 4JV 0.9068
11 3TI 0.9067
12 IDE 0.9067
13 PGI 0.9063
14 PW8 0.9062
15 X8I 0.9053
16 5XM 0.9049
17 4KN 0.9046
18 1OX 0.9046
19 IY5 0.9038
20 2JP 0.9034
21 LU2 0.9027
22 HCC 0.9025
23 6QX 0.9016
24 E98 0.9010
25 D5F 0.9009
26 5RU 0.9003
27 BUX 0.8997
28 1UA 0.8990
29 GQZ 0.8989
30 1UR 0.8988
31 XZ1 0.8986
32 E92 0.8972
33 HUL 0.8964
34 HAN 0.8964
35 W2E 0.8961
36 9M9 0.8960
37 1UT 0.8958
38 6B5 0.8955
39 L12 0.8955
40 55H 0.8940
41 M0V 0.8935
42 1V0 0.8931
43 4ZW 0.8926
44 F36 0.8926
45 R4E 0.8924
46 E8Z 0.8922
47 31F 0.8921
48 97K 0.8910
49 5EZ 0.8906
50 68C 0.8901
51 H0V 0.8900
52 29F 0.8894
53 XAV 0.8894
54 DX6 0.8883
55 A64 0.8880
56 T5J 0.8877
57 7FC 0.8877
58 28C 0.8876
59 QUE 0.8875
60 F08 0.8872
61 K3T 0.8871
62 06R 0.8870
63 E9L 0.8865
64 5RW 0.8865
65 340 0.8862
66 JKN 0.8859
67 27F 0.8854
68 8M5 0.8853
69 C17 0.8852
70 M0P 0.8850
71 3G5 0.8849
72 ECZ 0.8843
73 BUN 0.8843
74 QEI 0.8841
75 7LU 0.8838
76 3G3 0.8838
77 EX7 0.8836
78 3Q2 0.8836
79 GN5 0.8835
80 35K 0.8834
81 O53 0.8833
82 9C8 0.8829
83 TFX 0.8827
84 08C 0.8819
85 ALJ 0.8818
86 BBO 0.8813
87 1V8 0.8810
88 NAR 0.8808
89 A63 0.8806
90 6JP 0.8805
91 DN8 0.8804
92 AX1 0.8801
93 SAK 0.8801
94 GW9 0.8798
95 8E6 0.8797
96 5RX 0.8795
97 4P9 0.8792
98 EEY 0.8791
99 F13 0.8788
100 DQH 0.8786
101 AGI 0.8783
102 CDJ 0.8779
103 7SB 0.8777
104 DFV 0.8776
105 MH5 0.8775
106 F1V 0.8775
107 MYU 0.8774
108 H2W 0.8772
109 M0S 0.8772
110 J8D 0.8771
111 FIP 0.8769
112 1UZ 0.8767
113 WG8 0.8766
114 AEY 0.8765
115 O9T 0.8761
116 1R5 0.8761
117 72H 0.8756
118 RNP 0.8754
119 NZ4 0.8753
120 658 0.8753
121 FO2 0.8749
122 M3W 0.8748
123 4BG 0.8748
124 338 0.8748
125 XY2 0.8746
126 6IP 0.8745
127 8EC 0.8744
128 3WL 0.8743
129 X2L 0.8741
130 M0M 0.8739
131 R3S 0.8736
132 KVW 0.8730
133 91F 0.8730
134 UV4 0.8725
135 JBB 0.8725
136 P34 0.8724
137 4YF 0.8724
138 JWW 0.8719
139 L43 0.8719
140 8IP 0.8719
141 16V 0.8715
142 F33 0.8715
143 XG1 0.8714
144 W8L 0.8714
145 F5N 0.8710
146 13F 0.8710
147 KUQ 0.8708
148 T34 0.8707
149 G2V 0.8706
150 V30 0.8705
151 FZB 0.8703
152 F1T 0.8703
153 GJW 0.8698
154 GYZ 0.8690
155 6BK 0.8690
156 090 0.8685
157 3Q1 0.8684
158 FJR 0.8682
159 A0R 0.8682
160 D59 0.8679
161 IAG 0.8672
162 4VR 0.8669
163 IPL 0.8668
164 VT3 0.8668
165 OSY 0.8663
166 M16 0.8662
167 4YE 0.8659
168 ML1 0.8658
169 SZ5 0.8657
170 IW4 0.8657
171 GBJ 0.8655
172 D87 0.8655
173 C0V 0.8655
174 T61 0.8653
175 RGK 0.8651
176 LZ7 0.8649
177 EUB 0.8642
178 C18 0.8642
179 BER 0.8640
180 100 0.8638
181 0NY 0.8638
182 25F 0.8635
183 4RG 0.8630
184 3F4 0.8629
185 8E3 0.8627
186 DX8 0.8623
187 DTQ 0.8622
188 KTG 0.8622
189 5HG 0.8622
190 EXQ 0.8620
191 196 0.8619
192 80R 0.8618
193 LI4 0.8617
194 73E 0.8609
195 KMP 0.8607
196 JV8 0.8607
197 00G 0.8605
198 SGW 0.8600
199 HA1 0.8598
200 D80 0.8597
201 M85 0.8595
202 KSY 0.8593
203 SNP 0.8590
204 GOW 0.8590
205 20D 0.8588
206 1V1 0.8588
207 DFL 0.8587
208 IW5 0.8582
209 GU7 0.8579
210 WOS 0.8579
211 28E 0.8576
212 TUE 0.8573
213 1VG 0.8573
214 CWE 0.8572
215 MRE 0.8572
216 CMG 0.8571
217 M00 0.8566
218 XEB 0.8565
219 7CS 0.8565
220 D64 0.8558
221 135 0.8557
222 C09 0.8555
223 WLH 0.8551
224 G27 0.8548
225 SYY 0.8543
226 21X 0.8528
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