Receptor
PDB id Resolution Class Description Source Keywords
4L31 2 Å EC: 2.4.2.30 TANKYRASE 2 IN COMPLEX WITH METHYL 4-(4-OXOCHROMEN-2-YL)BENZ HOMO SAPIENS PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FOLD TRANSFERRIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF TANKYRASE INHIBITING FLAVONES WITH INC POTENCY AND ISOENZYME SELECTIVITY. J.MED.CHEM. V. 56 7880 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F08 A:1201;
B:1202;
 Valid;
Valid;
 none;
none;
 submit data
280.275 C17 H12 O4 COC(=...
SO4 A:1203;
B:1203;
D:1201;
A:1202;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN B:1201;
A:1204;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL C:1201;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NWD 1.45 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF TNKS2 IN COMPLEX WITH 2-[4-(DIETHYLAMIN 3,4-DIHYDROQUINAZOLIN-4-ONE HOMO SAPIENS TANKYRASE INHIBITOR ARTD6 PARP5B ADP-RIBOSYLTRANSFERASETRANSFERASE
Ref.: 2-PHENYLQUINAZOLINONES AS DUAL-ACTIVITY TANKYRASE-K INHIBITORS. SCI REP V. 8 1680 2018
Members (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4L10 - A63 C16 H12 O3 COc1ccc(cc....
2 5NSP ic50 = 0.34 uM 97E C26 H15 Cl N8 O c1ccc(c(c1....
3 5NWC ic50 = 700 nM 9CE C14 H11 N3 O c1ccc(c(c1....
4 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
5 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
6 5NWB ic50 = 16 nM 9C5 C17 H17 N3 O2 CN(CCO)c1c....
7 5NVC ic50 = 650 nM 9AN C14 H10 N2 O2 c1ccc2c(c1....
8 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
9 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
10 5NT0 ic50 = 280 nM 97H C14 H11 N3 O c1ccc2c(c1....
11 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
12 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
13 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
14 4L31 - F08 C17 H12 O4 COC(=O)c1c....
15 5NVH ic50 = 15 nM 9B2 C19 H19 N3 O c1ccc2c(c1....
16 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
17 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
18 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
19 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
20 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
21 5NVF ic50 = 16 nM 9AW C19 H13 N3 O c1ccc2c(c1....
22 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
23 5NWG ic50 = 660 nM 9CB C17 H16 Cl N3 O2 CN(CCO)c1c....
24 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
25 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
26 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
27 5NSX ic50 = 400 nM 97K C15 H10 N4 O c1ccc2c(c1....
28 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
29 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
30 5NT4 ic50 = 17 nM 97Z C18 H17 N3 O2 c1ccc2c(c1....
31 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
32 5NWD ic50 = 10 nM 9C8 C18 H19 N3 O CCN(CC)c1c....
33 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
34 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
35 5NXE - 9D5 C17 H19 N3 O2 CN(CCO)c1c....
36 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
37 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
38 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
39 5NVE ic50 = 35 nM 9AQ C16 H14 N2 O2 CCOc1ccc(c....
40 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
41 4KZL - 20D C15 H9 F O2 c1ccc2c(c1....
70% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4L10 - A63 C16 H12 O3 COc1ccc(cc....
2 5NSP ic50 = 0.34 uM 97E C26 H15 Cl N8 O c1ccc(c(c1....
3 5NWC ic50 = 700 nM 9CE C14 H11 N3 O c1ccc(c(c1....
4 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
5 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
6 5NWB ic50 = 16 nM 9C5 C17 H17 N3 O2 CN(CCO)c1c....
7 5NVC ic50 = 650 nM 9AN C14 H10 N2 O2 c1ccc2c(c1....
8 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
9 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
10 5NT0 ic50 = 280 nM 97H C14 H11 N3 O c1ccc2c(c1....
11 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
12 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
13 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
14 4L31 - F08 C17 H12 O4 COC(=O)c1c....
15 5NVH ic50 = 15 nM 9B2 C19 H19 N3 O c1ccc2c(c1....
16 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
17 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
18 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
19 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
20 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
21 5NVF ic50 = 16 nM 9AW C19 H13 N3 O c1ccc2c(c1....
22 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
23 5NWG ic50 = 660 nM 9CB C17 H16 Cl N3 O2 CN(CCO)c1c....
24 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
25 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
26 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
27 5NSX ic50 = 400 nM 97K C15 H10 N4 O c1ccc2c(c1....
28 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
29 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
30 5NT4 ic50 = 17 nM 97Z C18 H17 N3 O2 c1ccc2c(c1....
31 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
32 5NWD ic50 = 10 nM 9C8 C18 H19 N3 O CCN(CC)c1c....
33 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
34 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
35 5NXE - 9D5 C17 H19 N3 O2 CN(CCO)c1c....
36 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
37 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
38 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
39 5NVE ic50 = 35 nM 9AQ C16 H14 N2 O2 CCOc1ccc(c....
40 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
41 4KZL - 20D C15 H9 F O2 c1ccc2c(c1....
42 5ZQP ic50 = 18.3 nM 9H3 C20 H21 N3 O3 c1ccc2c(c1....
43 5ZQQ - 9H6 C21 H24 N4 O2 CN1c2ccccc....
44 5ZQO ic50 = 19.4 nM 9GX C19 H24 N4 O2 COc1ccccc1....
45 6A84 ic50 = 5.3 nM 9SU C20 H23 Cl N4 O c1cc2c(c(c....
46 5ZQR ic50 = 10.6 nM 9H9 C22 H26 F2 N4 O2 c1c(cc(c2c....
47 6KRO ic50 = 39.2 nM DU9 C27 H35 F N6 O3 C[C@@H]1CN....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4L10 - A63 C16 H12 O3 COc1ccc(cc....
2 5NSP ic50 = 0.34 uM 97E C26 H15 Cl N8 O c1ccc(c(c1....
3 5NWC ic50 = 700 nM 9CE C14 H11 N3 O c1ccc(c(c1....
4 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
5 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
6 5NWB ic50 = 16 nM 9C5 C17 H17 N3 O2 CN(CCO)c1c....
7 5NVC ic50 = 650 nM 9AN C14 H10 N2 O2 c1ccc2c(c1....
8 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
9 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
10 5NT0 ic50 = 280 nM 97H C14 H11 N3 O c1ccc2c(c1....
11 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
12 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
13 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
14 4L31 - F08 C17 H12 O4 COC(=O)c1c....
15 5NVH ic50 = 15 nM 9B2 C19 H19 N3 O c1ccc2c(c1....
16 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
17 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
18 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
19 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
20 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
21 5NVF ic50 = 16 nM 9AW C19 H13 N3 O c1ccc2c(c1....
22 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
23 5NWG ic50 = 660 nM 9CB C17 H16 Cl N3 O2 CN(CCO)c1c....
24 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
25 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
26 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
27 5NSX ic50 = 400 nM 97K C15 H10 N4 O c1ccc2c(c1....
28 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
29 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
30 5NT4 ic50 = 17 nM 97Z C18 H17 N3 O2 c1ccc2c(c1....
31 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
32 5NWD ic50 = 10 nM 9C8 C18 H19 N3 O CCN(CC)c1c....
33 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
34 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
35 5NXE - 9D5 C17 H19 N3 O2 CN(CCO)c1c....
36 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
37 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
38 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
39 5NVE ic50 = 35 nM 9AQ C16 H14 N2 O2 CCOc1ccc(c....
40 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
41 4KZL - 20D C15 H9 F O2 c1ccc2c(c1....
42 5ZQP ic50 = 18.3 nM 9H3 C20 H21 N3 O3 c1ccc2c(c1....
43 5ZQQ - 9H6 C21 H24 N4 O2 CN1c2ccccc....
44 5ZQO ic50 = 19.4 nM 9GX C19 H24 N4 O2 COc1ccccc1....
45 6A84 ic50 = 5.3 nM 9SU C20 H23 Cl N4 O c1cc2c(c(c....
46 5ZQR ic50 = 10.6 nM 9H9 C22 H26 F2 N4 O2 c1c(cc(c2c....
47 6KRO ic50 = 39.2 nM DU9 C27 H35 F N6 O3 C[C@@H]1CN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F08; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 F08 1 1
2 1UW 0.728814 0.852941
3 1UR 0.678571 0.870968
4 F70 0.65625 0.736842
5 A63 0.654545 0.9
6 20D 0.578947 0.676471
7 A73 0.578947 0.676471
8 1V1 0.578947 0.676471
9 A64 0.576271 0.75
10 1UZ 0.55 0.69697
11 1V8 0.492537 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: F08; Similar ligands found: 267
No: Ligand Similarity coefficient
1 1UT 0.9829
2 1V0 0.9802
3 F36 0.9667
4 29F 0.9653
5 06R 0.9630
6 31F 0.9603
7 GN5 0.9596
8 W2E 0.9567
9 2ZI 0.9512
10 08C 0.9494
11 27F 0.9487
12 IY5 0.9470
13 XAV 0.9468
14 9C8 0.9462
15 9B2 0.9431
16 32F 0.9418
17 97Z 0.9415
18 1VG 0.9409
19 124 0.9379
20 F33 0.9373
21 91F 0.9351
22 72H 0.9335
23 TVZ 0.9333
24 O53 0.9325
25 5WW 0.9320
26 907 0.9288
27 JKN 0.9279
28 802 0.9277
29 KC8 0.9275
30 97K 0.9273
31 5Z5 0.9266
32 M16 0.9237
33 HCC 0.9230
34 2UV 0.9222
35 5YA 0.9218
36 BMZ 0.9214
37 AU6 0.9208
38 9AW 0.9194
39 DFL 0.9193
40 S16 0.9187
41 NKI 0.9187
42 ECZ 0.9181
43 L43 0.9181
44 WF4 0.9175
45 RGK 0.9173
46 CR4 0.9172
47 797 0.9171
48 120 0.9168
49 0NJ 0.9165
50 MBT 0.9164
51 7FC 0.9160
52 S1C 0.9143
53 SNP 0.9142
54 25F 0.9137
55 334 0.9133
56 801 0.9127
57 135 0.9119
58 OSY 0.9119
59 123 0.9103
60 3G5 0.9102
61 338 0.9096
62 J2W 0.9090
63 H2W 0.9090
64 E9L 0.9089
65 MRE 0.9086
66 CDJ 0.9080
67 SZ5 0.9080
68 W8L 0.9078
69 J45 0.9072
70 F37 0.9067
71 AO 0.9062
72 3F4 0.9046
73 M3W 0.9043
74 8EC 0.9041
75 4KN 0.9040
76 BUN 0.9039
77 4P9 0.9039
78 A26 0.9033
79 6JP 0.9028
80 68Q 0.9028
81 B7H 0.9025
82 5TU 0.9024
83 7GK 0.9021
84 122 0.9017
85 8XY 0.9016
86 8E6 0.9010
87 F1T 0.9003
88 GA6 0.8993
89 DFV 0.8984
90 55H 0.8982
91 T5J 0.8981
92 AGI 0.8979
93 3K1 0.8978
94 O9T 0.8973
95 LZ7 0.8968
96 01I 0.8968
97 SJR 0.8966
98 8E3 0.8959
99 U4J 0.8959
100 LU2 0.8957
101 6BK 0.8955
102 FBC 0.8955
103 NAR 0.8949
104 Q7U 0.8933
105 JL7 0.8929
106 PW8 0.8927
107 121 0.8927
108 U1T 0.8916
109 STL 0.8914
110 F38 0.8911
111 E98 0.8909
112 P34 0.8909
113 VT3 0.8909
114 A05 0.8908
115 BMU 0.8905
116 9EG 0.8902
117 6B5 0.8901
118 LZ3 0.8901
119 E92 0.8897
120 O9Z 0.8894
121 RNP 0.8889
122 1R5 0.8888
123 C9G 0.8880
124 MR4 0.8878
125 3JD 0.8877
126 Y27 0.8876
127 JL9 0.8875
128 A9E 0.8874
129 OSJ 0.8873
130 EBB 0.8872
131 J8D 0.8863
132 72G 0.8863
133 E8Z 0.8858
134 TH1 0.8858
135 SDN 0.8856
136 J2N 0.8854
137 8M5 0.8851
138 QDR 0.8850
139 BCE 0.8850
140 WG8 0.8848
141 3TI 0.8847
142 END 0.8847
143 7FZ 0.8845
144 NVS 0.8844
145 9M9 0.8841
146 A45 0.8838
147 TFX 0.8836
148 041 0.8833
149 WLH 0.8828
150 PIT 0.8826
151 MXM 0.8825
152 1Q1 0.8821
153 M00 0.8816
154 1HP 0.8813
155 6QX 0.8809
156 MI2 0.8804
157 3MI 0.8802
158 B1N 0.8801
159 57U 0.8793
160 IDZ 0.8790
161 AX1 0.8787
162 G2V 0.8787
163 MR5 0.8782
164 517 0.8781
165 83D 0.8781
166 6T5 0.8780
167 JQF 0.8780
168 NU3 0.8780
169 OAQ 0.8779
170 1UA 0.8779
171 KUQ 0.8775
172 J2Q 0.8770
173 6JM 0.8767
174 B1W 0.8760
175 KVN 0.8758
176 23M 0.8755
177 3WK 0.8754
178 Z3R 0.8754
179 GYZ 0.8753
180 FSE 0.8753
181 136 0.8749
182 196 0.8746
183 KS2 0.8746
184 205 0.8746
185 BUX 0.8745
186 QUE 0.8745
187 3Q0 0.8744
188 KWD 0.8742
189 SAK 0.8740
190 F5N 0.8739
191 7LU 0.8738
192 DN8 0.8737
193 LX8 0.8733
194 AZB 0.8729
195 C9J 0.8725
196 SAU 0.8719
197 245 0.8718
198 5XM 0.8718
199 SGW 0.8717
200 1SX 0.8715
201 KMP 0.8710
202 5LP 0.8709
203 RF2 0.8707
204 ZTW 0.8706
205 A92 0.8704
206 DX8 0.8703
207 KWV 0.8703
208 4B8 0.8701
209 HRD 0.8698
210 CWE 0.8695
211 IW5 0.8693
212 IDE 0.8690
213 73E 0.8690
214 7G2 0.8690
215 4DE 0.8686
216 68C 0.8684
217 OSG 0.8683
218 L8N 0.8683
219 J3B 0.8683
220 A8D 0.8682
221 D59 0.8675
222 X2L 0.8672
223 272 0.8671
224 OSD 0.8670
225 ESJ 0.8664
226 2KR 0.8664
227 LI7 0.8664
228 3Q2 0.8662
229 0FZ 0.8662
230 5ZM 0.8661
231 MD7 0.8660
232 IYX 0.8660
233 TVC 0.8659
234 397 0.8655
235 CT7 0.8650
236 IPJ 0.8649
237 BJ4 0.8643
238 6MY 0.8641
239 Q92 0.8640
240 ZEA 0.8635
241 AD6 0.8630
242 HV4 0.8624
243 CJN 0.8623
244 MHB 0.8620
245 BER 0.8618
246 BVB 0.8617
247 XZ1 0.8614
248 B1K 0.8613
249 3RL 0.8612
250 65W 0.8611
251 S98 0.8606
252 678 0.8602
253 4ZF 0.8600
254 2WU 0.8597
255 OUG 0.8586
256 3WL 0.8579
257 JV8 0.8575
258 NNF 0.8571
259 0S0 0.8568
260 TUE 0.8568
261 62D 0.8566
262 4ZW 0.8561
263 HUL 0.8556
264 UAY 0.8546
265 0O7 0.8543
266 1Q2 0.8523
267 1NE 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NWD; Ligand: 9C8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5nwd.bio2) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NWD; Ligand: 9C8; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5nwd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 36.7347
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