Receptor
PDB id Resolution Class Description Source Keywords
5ADQ 2.1 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH JW55 HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: DEVELOPMENT AND STRUCTURAL ANALYSIS OF ADENOSINE SI BINDING TANKYRASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 26 328 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A95 A:2117;
Valid;
none;
ic50 = 2.01 uM
434.484 C25 H26 N2 O5 COc1c...
SO4 A:2116;
A:2115;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:2119;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BCT A:2118;
Invalid;
none;
submit data
61.017 C H O3 C(=O)...
ZN A:2114;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
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: A95; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 A95 1 1
2 QS5 0.731707 0.982456
3 QNS 0.674157 0.903226
4 1TC 0.475728 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: A95; Similar ligands found: 0
No: Ligand Similarity coefficient
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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