Receptor
PDB id Resolution Class Description Source Keywords
4ui8 2.05 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH TA-55 HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF 2-ARYLQUINAZOLI AS HIGHLY SELECTIVE AND POTENT INHIBITORS OF THE TANKYRASES. EUR.J.MED.CHEM. V. 118 316 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 C:2162;
D:2162;
B:2115;
A:2114;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
IY5 B:2116;
A:2115;
 Valid;
Valid;
 none;
none;
 ic50 = 25 nM
306.239 C15 H9 F3 N2 O2 c1cc2...
ZN A:2113;
B:2114;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL C:2163;
 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: IY5; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 IY5 1 1
2 VT3 0.694915 0.87234
3 2ZI 0.629032 0.829787
4 ECZ 0.615385 0.897959
5 06R 0.484848 0.826087
6 JKN 0.450704 0.843137
7 M3W 0.441176 0.708333
8 BJ4 0.416667 0.78
Similar Ligands (3D)
Ligand no: 1; Ligand: IY5; Similar ligands found: 240
No: Ligand Similarity coefficient
1 31F 0.9829
2 29F 0.9792
3 XAV 0.9773
4 1UR 0.9744
5 O53 0.9718
6 A64 0.9703
7 GN5 0.9694
8 1UT 0.9683
9 5WW 0.9657
10 F36 0.9643
11 W2E 0.9637
12 1V0 0.9636
13 1UZ 0.9534
14 08C 0.9509
15 27F 0.9503
16 97K 0.9479
17 F08 0.9470
18 F1T 0.9454
19 7FC 0.9436
20 91F 0.9398
21 A63 0.9395
22 E9L 0.9392
23 9C8 0.9391
24 H2W 0.9363
25 3G5 0.9355
26 1VG 0.9351
27 CDJ 0.9350
28 72H 0.9339
29 338 0.9332
30 W8L 0.9326
31 1UW 0.9303
32 J45 0.9259
33 1V8 0.9238
34 20D 0.9222
35 RGK 0.9219
36 DFL 0.9217
37 NKI 0.9198
38 SGW 0.9197
39 1V1 0.9195
40 25F 0.9189
41 PW8 0.9182
42 SZ5 0.9174
43 A73 0.9174
44 6QX 0.9170
45 BO1 0.9170
46 F33 0.9163
47 KC8 0.9151
48 3F4 0.9140
49 9B2 0.9133
50 TVZ 0.9131
51 J8D 0.9125
52 MRE 0.9112
53 135 0.9110
54 32F 0.9105
55 97Z 0.9098
56 5TU 0.9098
57 O9T 0.9098
58 2UV 0.9086
59 A26 0.9084
60 6T5 0.9083
61 AGI 0.9077
62 JL7 0.9069
63 WF4 0.9059
64 3TI 0.9053
65 F38 0.9047
66 B7H 0.9041
67 6BK 0.9040
68 SNP 0.9039
69 EBB 0.9038
70 8M5 0.9034
71 RNP 0.9026
72 L43 0.9025
73 802 0.9022
74 T5J 0.9015
75 QDR 0.9012
76 M16 0.9010
77 124 0.9006
78 O9Z 0.9003
79 WLH 0.8994
80 CWE 0.8990
81 F37 0.8985
82 9AW 0.8984
83 NU3 0.8983
84 DFV 0.8980
85 6JP 0.8977
86 122 0.8976
87 G2V 0.8971
88 BMZ 0.8969
89 0FZ 0.8966
90 PNJ 0.8965
91 907 0.8963
92 LU2 0.8955
93 D64 0.8952
94 CJN 0.8950
95 CR4 0.8941
96 S1C 0.8937
97 7FZ 0.8937
98 NAR 0.8933
99 X8I 0.8922
100 U4J 0.8917
101 797 0.8917
102 TFX 0.8916
103 PNW 0.8915
104 HUL 0.8908
105 J2W 0.8907
106 7LU 0.8907
107 BUX 0.8906
108 J5Z 0.8903
109 121 0.8897
110 136 0.8895
111 QUE 0.8895
112 AV6 0.8892
113 KMP 0.8889
114 334 0.8888
115 TVC 0.8887
116 55H 0.8886
117 801 0.8885
118 LI7 0.8885
119 NBZ GLA 0.8884
120 0NJ 0.8884
121 Q92 0.8884
122 WG8 0.8884
123 123 0.8883
124 F70 0.8883
125 LMZ 0.8878
126 INI 0.8878
127 GA6 0.8878
128 4KN 0.8876
129 120 0.8873
130 196 0.8870
131 8E3 0.8868
132 1R5 0.8863
133 8EC 0.8862
134 8E6 0.8859
135 NPZ 0.8852
136 HCC 0.8851
137 OSY 0.8851
138 40W 0.8847
139 E98 0.8846
140 5XM 0.8846
141 1HP 0.8845
142 205 0.8842
143 3K1 0.8842
144 E92 0.8830
145 UAY 0.8824
146 68C 0.8817
147 0NH 0.8813
148 MR5 0.8811
149 R4E 0.8804
150 A9E 0.8802
151 P34 0.8795
152 5YA 0.8787
153 NZ4 0.8787
154 MR4 0.8786
155 SDN 0.8785
156 5Z5 0.8784
157 DEH 0.8780
158 U1T 0.8773
159 MYU 0.8772
160 3Q0 0.8772
161 IDZ 0.8770
162 MBT 0.8765
163 AO 0.8765
164 1SX 0.8764
165 XZ1 0.8759
166 0DJ 0.8759
167 MXM 0.8755
168 GEN 0.8752
169 5NN 0.8751
170 LZ7 0.8748
171 MYC 0.8744
172 58N 0.8741
173 X2L 0.8741
174 4ZF 0.8739
175 3WL 0.8736
176 MRI 0.8736
177 SAK 0.8733
178 697 0.8733
179 FSE 0.8731
180 1Q1 0.8727
181 4P9 0.8727
182 MHB 0.8721
183 0S0 0.8716
184 PIU 0.8714
185 1NE 0.8711
186 6B5 0.8710
187 RPB 0.8709
188 CMG 0.8709
189 SLX 0.8704
190 AX1 0.8702
191 FBC 0.8700
192 IDE 0.8698
193 CT7 0.8697
194 3GX 0.8695
195 5GP 0.8695
196 72G 0.8695
197 0O7 0.8694
198 F18 0.8693
199 E8Z 0.8690
200 6JM 0.8690
201 3Q1 0.8688
202 DX8 0.8685
203 A05 0.8683
204 DH2 0.8679
205 IPJ 0.8675
206 END 0.8673
207 6FX 0.8664
208 3Q2 0.8663
209 DQH 0.8662
210 PNG 0.8662
211 BRY 0.8659
212 57U 0.8658
213 BUN 0.8651
214 GYZ 0.8649
215 FZB 0.8644
216 041 0.8642
217 BX4 0.8640
218 ICD 0.8639
219 3CA 0.8638
220 147 0.8638
221 U13 0.8635
222 5EZ 0.8634
223 KWV 0.8623
224 DN8 0.8620
225 IRH 0.8617
226 J2N 0.8616
227 1V4 0.8610
228 RDL 0.8596
229 ZEA 0.8594
230 Q7U 0.8594
231 F40 0.8593
232 U55 0.8586
233 5LP 0.8577
234 517 0.8574
235 CUE 0.8572
236 HPX 0.8559
237 OSJ 0.8556
238 T21 0.8539
239 DMB 0.8529
240 JQF 0.8529
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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