Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1204;
B:1203;
A:1203;
H:1201;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
9C8 A:1201;
B:1201;
 Valid;
Valid;
 none;
none;
 ic50 = 10 nM
293.363 C18 H19 N3 O CCN(C...
ZN A:1202;
B:1202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL H:1202;
 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: 9C8; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 9C8 1 1
2 9C5 0.651515 0.741379
3 91F 0.644068 0.68
4 SZ5 0.644068 0.755556
5 25F 0.627119 0.673469
6 9AQ 0.625 0.72549
7 29F 0.622951 0.729167
8 08C 0.622951 0.666667
9 RGK 0.616667 0.723404
10 3F4 0.616667 0.647059
11 F40 0.603448 0.733333
12 F36 0.603175 0.708333
13 06R 0.596774 0.66
14 27F 0.587302 0.717391
15 9A8 0.575758 0.673077
16 W2E 0.567164 0.653846
17 9AW 0.560606 0.717391
18 JQF 0.547945 0.685185
19 9B2 0.536232 0.784314
20 97Z 0.528571 0.701754
21 F33 0.528571 0.6
22 16I 0.493506 0.62963
23 97H 0.492537 0.708333
24 9AN 0.485294 0.634615
25 97K 0.466667 0.611111
26 RJN 0.457831 0.62069
27 9CE 0.446154 0.666667
28 MEW 0.403226 0.711111
Similar Ligands (3D)
Ligand no: 1; Ligand: 9C8; Similar ligands found: 173
No: Ligand Similarity coefficient
1 31F 0.9648
2 2ZI 0.9480
3 O53 0.9471
4 F08 0.9462
5 GN5 0.9451
6 1UT 0.9450
7 A64 0.9425
8 XAV 0.9399
9 IY5 0.9391
10 F70 0.9389
11 1UR 0.9380
12 72H 0.9353
13 1UW 0.9350
14 F37 0.9324
15 32F 0.9318
16 1V0 0.9303
17 JKN 0.9288
18 A63 0.9238
19 1VG 0.9227
20 KC8 0.9200
21 1UZ 0.9180
22 WF4 0.9153
23 55H 0.9140
24 L43 0.9130
25 5WW 0.9124
26 5TU 0.9105
27 ECZ 0.9091
28 3G5 0.9076
29 MRE 0.9073
30 SNP 0.9073
31 M16 0.9066
32 F1T 0.9059
33 7FC 0.9059
34 TFX 0.9050
35 F38 0.9043
36 TVZ 0.9008
37 135 0.9008
38 NKI 0.8980
39 GA6 0.8978
40 S1C 0.8962
41 J8D 0.8938
42 J2W 0.8937
43 E98 0.8934
44 3K1 0.8934
45 1V1 0.8931
46 1V8 0.8930
47 E92 0.8926
48 6JP 0.8923
49 A73 0.8922
50 338 0.8913
51 E8Z 0.8908
52 8EC 0.8894
53 U1T 0.8893
54 CDJ 0.8878
55 120 0.8874
56 H50 0.8872
57 124 0.8870
58 9GX 0.8869
59 5XM 0.8868
60 CT7 0.8866
61 802 0.8864
62 2UV 0.8862
63 W8L 0.8861
64 68Q 0.8860
65 H2W 0.8855
66 LZ3 0.8853
67 5YA 0.8852
68 T5J 0.8851
69 A26 0.8850
70 M00 0.8850
71 907 0.8847
72 G2V 0.8847
73 3Q0 0.8847
74 E9L 0.8846
75 7FZ 0.8843
76 OSY 0.8839
77 OSD 0.8838
78 106 0.8837
79 EBB 0.8829
80 CR4 0.8829
81 BMZ 0.8829
82 122 0.8829
83 6QX 0.8827
84 DFL 0.8824
85 9M9 0.8821
86 LS1 0.8819
87 3JD 0.8819
88 121 0.8816
89 3TI 0.8815
90 1SX 0.8809
91 OSJ 0.8809
92 VT3 0.8809
93 J45 0.8808
94 801 0.8803
95 LU2 0.8803
96 0S0 0.8800
97 20D 0.8798
98 PW8 0.8793
99 X8I 0.8786
100 5B3 0.8786
101 QDR 0.8780
102 DFV 0.8780
103 72G 0.8777
104 M3W 0.8775
105 8E3 0.8771
106 8M5 0.8770
107 23M 0.8763
108 AGI 0.8762
109 FBC 0.8753
110 BCE 0.8741
111 WLH 0.8738
112 J2N 0.8738
113 8XY 0.8735
114 8E6 0.8734
115 S16 0.8732
116 334 0.8731
117 JL7 0.8728
118 7GK 0.8717
119 DX8 0.8717
120 JV8 0.8716
121 MBT 0.8716
122 576 0.8715
123 END 0.8714
124 O9T 0.8712
125 136 0.8704
126 1Q1 0.8699
127 AU6 0.8697
128 B7H 0.8692
129 PIT 0.8689
130 SDN 0.8686
131 0NJ 0.8685
132 65W 0.8679
133 196 0.8670
134 0FZ 0.8668
135 L8N 0.8667
136 XEB 0.8663
137 1HP 0.8661
138 C9J 0.8660
139 TUE 0.8659
140 M85 0.8659
141 CWE 0.8653
142 AX1 0.8648
143 6BK 0.8640
144 BX4 0.8636
145 JTN 0.8636
146 O9Z 0.8635
147 NVS 0.8633
148 AV7 0.8631
149 RNP 0.8628
150 1R5 0.8622
151 4ZW 0.8622
152 BO1 0.8611
153 IW4 0.8610
154 CJN 0.8609
155 GEN 0.8602
156 LS5 0.8596
157 IW3 0.8586
158 SGW 0.8584
159 LZ7 0.8584
160 A92 0.8581
161 68C 0.8578
162 FJR 0.8577
163 IDE 0.8569
164 6T5 0.8565
165 80R 0.8565
166 49J 0.8564
167 LI7 0.8558
168 F13 0.8554
169 XZ1 0.8554
170 1Q2 0.8550
171 D64 0.8543
172 HTK 0.8536
173 ICD 0.8515
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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