-->
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 16 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 (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IY5; Similar ligands found: 7
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 M3W 0.441176 0.708333
7 BJ4 0.416667 0.78
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: 145
This union binding pocket(no: 1) in the query (biounit: 5nwd.bio2) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 1XK9 P34 None
2 3I7V B4P None
3 3LQV ADE None
4 6C5F 7L9 None
5 1LK7 DER None
6 2ZX2 RAM 1.04712
7 2P0D I3P 1.55039
8 4E03 ADP 1.57068
9 1NX0 ALA LYS ALA ILE ALA 1.7341
10 6BVE PGA 2.09424
11 1K3A ACP 2.6178
12 4C2C ALA ALA ALA 2.6178
13 3EGI ADP 2.6178
14 2Z3U CRR 3.14136
15 1F76 ORO 3.14136
16 2P4T NAP 3.22581
17 6FA4 D1W 3.46821
18 5MLJ 9ST 3.57143
19 5EYW PGA 3.66492
20 4E3Q PMP 3.66492
21 4XJ2 FMN 3.7234
22 1JAY F42 3.77358
23 1GAW FAD 4.08163
24 5H4S RAM 4.18848
25 6F5W KG1 4.18848
26 1BYG STU 4.18848
27 2RI1 GLP 4.18848
28 6HT0 GQ8 4.51613
29 2VDF OCT 4.71204
30 4I9B NAD 4.71204
31 1ODJ GMP 4.71204
32 2Q37 3AL 4.97238
33 2JDU MFU 5.21739
34 5O0X FAD 5.2356
35 5JJU AMP 5.75916
36 1SBR VIB 6.12245
37 5VKM GAL SIA 6.12245
38 3G5N PB2 6.12245
39 4XAR 40F 6.12245
40 5KJW 53C 6.12245
41 1JG9 GLC 6.12245
42 1EWK GLU 6.12245
43 1EWY FAD 6.12245
44 4XAQ 40F 6.12245
45 4DS0 A2G GAL NAG FUC 6.13497
46 2P3I MNA 6.21118
47 1YQT ADP 6.28272
48 3HRD NIO 6.28272
49 2Y65 ADP 6.28272
50 3CL5 SIO 6.80628
51 4RF7 ARG 6.80628
52 1SC3 MLI 6.81818
53 2F57 23D 6.94006
54 4J6W C 7.31707
55 5EWK P34 7.32984
56 4WOV 3SM 8.16327
57 5OCQ CIT 8.16327
58 6G33 5ID 8.16327
59 5ZJ5 NAI 8.16327
60 3OKP GDD 8.16327
61 3IWJ NAD 8.16327
62 1TRD PGH 8.16327
63 1B5E DCM 8.16327
64 4YJK URA 8.16327
65 4MAF ADX 8.37696
66 2CCV A2G 8.91089
67 5AHN IMP 9.42408
68 4RHS SIA SIA GAL 9.83607
69 1LNX URI 9.87654
70 4GK9 MAN BMA MAN MAN MAN 9.94764
71 3B82 NAD 10.2041
72 4YC0 5OF 10.2041
73 4Z9D NAD 10.2041
74 3VSV XYS 10.2041
75 2CST MAE 10.2041
76 3AXM 6PG 10.2041
77 3QPB URA 10.2041
78 1YAA MAE 10.2041
79 2R09 4IP 10.2041
80 4M3P HCS 10.9948
81 6GZD LCI 10.9948
82 2YPI PGA 12.0419
83 5E9G GLV 12.0419
84 2FSH ANP 12.0419
85 2A5F NAD 12.2449
86 1G51 AMP 12.2449
87 1OJZ NAD 12.2449
88 2BTM PGA 12.2449
89 5C9P FUC 12.2449
90 3BQF SSM 12.2449
91 2Y91 98J 12.2449
92 1JG3 VAL TYR PRO IAS HIS ALA 12.2449
93 2HIM ASP 12.2449
94 2WR1 SIA GAL NAG 12.2449
95 5X2N ALA 12.2449
96 2F6U CIT 12.2449
97 1L5J TRA 12.2449
98 5WHT SIA 12.3188
99 5WHT SIA GAL 12.3188
100 5WHT SIA GAL GLC 12.3188
101 5JH2 A2P 14.1361
102 1TOX NAD 14.2857
103 1DTP APU 14.2857
104 1PVC ILE SER GLU VAL 14.2857
105 1IZC PYR 14.2857
106 5AHO TLA 14.2857
107 3VO1 FAD 14.2857
108 3SAO DBH 14.2857
109 4TVD BGC 14.2857
110 1ZHS NAG NAG BMA MAN MAN 15.9292
111 2WN6 NDP 16.3265
112 3ESS 18N 16.3265
113 4H03 NAD 16.3265
114 4ZX2 4TE 16.3265
115 1J71 THR ILE THR SER 16.3265
116 3KP6 SAL 16.3265
117 5UPK ANP 16.6667
118 4FK7 P34 18.3673
119 4FXQ G9L 18.3673
120 5A04 BGC 18.3673
121 5TVI O8N 18.3673
122 4BI7 PGA 18.3673
123 5DGR GCS 18.3673
124 2BOI MFU 19.469
125 2EV9 SKM 20.4082
126 3SQG COM 20.4082
127 1KYQ NAD 20.4082
128 3AI3 SOL 20.4082
129 3ZZH NLG 20.4082
130 4U8P UDP 21.466
131 4XSH NAI 21.466
132 1GZF ADP 22.449
133 1GZF NIR 22.449
134 1GZF NAD 22.449
135 2A9K NAD 22.449
136 5YSI NCA 24.4898
137 2G30 ALA ALA PHE 24.4898
138 1OG1 TAD 24.4898
139 5IOK ACE GLN THR ALA ARG KCR SER THR 24.4898
140 4ZH7 FUC GAL NAG GAL FUC 26.5306
141 5MRH Q9Z 26.5306
142 5H2U 1N1 28.5714
143 3Q9O NAD 30.6122
144 4AGS GSH 30.6122
145 5DYO FLU 32.6531
Pocket No.: 2; Query (leader) PDB : 5NWD; Ligand: 9C8; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 5nwd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4DW4 U5P 1.1976
3 3W5J GDP 3.14136
4 5ZI9 FLC 3.14136
5 4USS GSH 3.66492
6 5YV5 ADP 4.08163
7 5UEX 89D 5.50459
8 4UP4 GAL NAG 7.8534
9 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 8.16327
10 2IYF UDP 9.94764
11 2WBV SIA 10.2041
12 3TW1 AHN 10.2041
13 2ZUX RAM 10.2041
14 4PXE GLV 12.2449
15 1B4P GPS 12.2449
16 5FCF GLY GLY GLY 12.2449
17 2J5V RGP 12.2449
18 4LOC BTN 14.2857
19 1KZL CRM 14.2857
20 4YMJ 4EJ 14.2857
21 4HZ0 1AV 16.3265
22 3ZOA ACR 16.3265
23 2BVE PH5 18.3673
24 3G2Y GF4 18.3673
25 4DDY DN6 18.3673
26 3P13 RIP 18.3673
27 3WD6 GSH 18.3673
28 1NT4 G1P 18.3673
29 4MGA 27L 19.3717
30 4ETZ C2E 20.4082
31 5WXU FLC 22.449
32 1GPM CIT 22.449
33 4FGC PQ0 22.449
34 6AYU MLI 24.4898
35 2E2P ADP 26.5306
36 4F9U PBD 26.5306
37 3OKA GDD 28.5714
38 6MVU K4V 40.8163
APoc FAQ
Feedback