Receptor
PDB id Resolution Class Description Source Keywords
4ui6 1.8 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH TA-47 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 A:2115;
D:2162;
B:2115;
A:2114;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ECZ A:2113;
B:2114;
 Valid;
Valid;
 none;
none;
 ic50 = 87 nM
320.266 C16 H11 F3 N2 O2 COc1c...
ZN A:2116;
B:2116;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL C:2162;
A:2117;
 Invalid;
Invalid;
 none;
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: ECZ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ECZ 1 1
2 BJ4 0.721311 0.875
3 2ZI 0.625 0.851064
4 IY5 0.615385 0.897959
5 06R 0.463768 0.808511
6 M3W 0.442857 0.729167
7 VT3 0.430556 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: ECZ; Similar ligands found: 182
No: Ligand Similarity coefficient
1 31F 0.9534
2 5WW 0.9533
3 JKN 0.9525
4 29F 0.9434
5 1UR 0.9429
6 A64 0.9428
7 1UT 0.9421
8 XAV 0.9420
9 SGW 0.9382
10 1V0 0.9368
11 O53 0.9346
12 GN5 0.9340
13 E9L 0.9327
14 W2E 0.9322
15 F36 0.9321
16 7FC 0.9279
17 1UZ 0.9270
18 27F 0.9245
19 08C 0.9228
20 CDJ 0.9217
21 3G5 0.9210
22 BO1 0.9204
23 W8L 0.9197
24 F1T 0.9193
25 PNW 0.9186
26 F08 0.9181
27 338 0.9144
28 91F 0.9121
29 H2W 0.9120
30 A63 0.9100
31 6QX 0.9092
32 9C8 0.9091
33 97K 0.9080
34 1VG 0.9070
35 72H 0.9068
36 40W 0.9062
37 J45 0.9047
38 CJN 0.9026
39 PNJ 0.9014
40 PW8 0.9006
41 1UW 0.8973
42 O9Z 0.8967
43 6T5 0.8966
44 LU2 0.8953
45 DFL 0.8947
46 25F 0.8945
47 RGK 0.8941
48 QDR 0.8940
49 J8D 0.8938
50 20D 0.8937
51 1V1 0.8934
52 AGI 0.8928
53 8E3 0.8927
54 WF4 0.8924
55 1V8 0.8919
56 A73 0.8919
57 6JP 0.8912
58 NBZ GLA 0.8910
59 BUX 0.8902
60 O9T 0.8895
61 QUE 0.8893
62 MRE 0.8891
63 TVZ 0.8888
64 NKI 0.8885
65 KUQ 0.8884
66 2UV 0.8883
67 F33 0.8878
68 5YA 0.8876
69 3F4 0.8876
70 3TI 0.8871
71 NU3 0.8870
72 SZ5 0.8862
73 SAK 0.8860
74 INI 0.8854
75 KVW 0.8849
76 EBB 0.8843
77 32F 0.8841
78 KMP 0.8837
79 9B2 0.8837
80 73E 0.8837
81 5TU 0.8832
82 0NH 0.8832
83 LEC 0.8829
84 123 0.8823
85 135 0.8818
86 T5J 0.8817
87 P34 0.8815
88 6MY 0.8814
89 NAR 0.8812
90 JL7 0.8812
91 907 0.8806
92 97Z 0.8805
93 MYU 0.8804
94 F38 0.8802
95 LMZ 0.8801
96 CWE 0.8800
97 RNP 0.8798
98 KVN 0.8797
99 6BK 0.8796
100 7LU 0.8791
101 8E6 0.8789
102 MYC 0.8787
103 U1T 0.8780
104 IW6 0.8767
105 8EC 0.8766
106 D64 0.8766
107 SNP 0.8760
108 802 0.8754
109 9AW 0.8746
110 HUL 0.8746
111 KC8 0.8740
112 334 0.8739
113 147 0.8732
114 OSY 0.8730
115 8M5 0.8730
116 XZ1 0.8727
117 M16 0.8724
118 PNG 0.8724
119 0O7 0.8722
120 0FZ 0.8722
121 DFV 0.8708
122 S1C 0.8705
123 124 0.8701
124 B7H 0.8700
125 1HP 0.8700
126 BRY 0.8696
127 F37 0.8694
128 3WL 0.8694
129 TH1 0.8666
130 7FZ 0.8664
131 72G 0.8661
132 CR4 0.8660
133 Q92 0.8658
134 76P 0.8652
135 R4E 0.8652
136 TVC 0.8651
137 C3G 0.8648
138 196 0.8642
139 5GP 0.8641
140 WLH 0.8641
141 L43 0.8640
142 58N 0.8633
143 DQH 0.8633
144 FZB 0.8632
145 DEH 0.8631
146 MRI 0.8630
147 U4J 0.8630
148 801 0.8630
149 S13 0.8625
150 120 0.8624
151 F70 0.8622
152 WG8 0.8622
153 CT7 0.8620
154 IDE 0.8616
155 RDL 0.8613
156 3WK 0.8610
157 3Q2 0.8610
158 6FX 0.8609
159 5Z5 0.8608
160 3K1 0.8607
161 DLZ 0.8605
162 122 0.8605
163 GEN 0.8598
164 3Q0 0.8593
165 BMZ 0.8592
166 205 0.8592
167 121 0.8591
168 55H 0.8588
169 3Q1 0.8587
170 5NN 0.8583
171 E98 0.8578
172 BGC BGC 0.8578
173 E92 0.8577
174 SLX 0.8575
175 KYY 0.8575
176 GYZ 0.8565
177 3I6 0.8564
178 1R5 0.8560
179 FSE 0.8546
180 LI7 0.8526
181 3GX 0.8523
182 041 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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