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
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
Members (28)
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 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
3 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
4 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
5 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
6 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
7 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
8 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
9 4L31 - F08 C17 H12 O4 COC(=O)c1c....
10 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
11 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
12 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
13 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
14 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
15 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
16 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
17 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
18 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
19 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
20 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
21 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
22 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
23 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
24 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
25 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
26 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
27 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
28 4KZL - 20D C15 H9 F O2 c1ccc2c(c1....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4L10 - A63 C16 H12 O3 COc1ccc(cc....
2 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
3 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
4 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
5 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
6 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
7 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
8 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
9 4L31 - F08 C17 H12 O4 COC(=O)c1c....
10 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
11 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
12 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
13 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
14 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
15 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
16 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
17 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
18 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
19 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
20 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
21 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
22 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
23 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
24 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
25 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
26 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
27 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
28 4KZL - 20D C15 H9 F O2 c1ccc2c(c1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4L10 - A63 C16 H12 O3 COc1ccc(cc....
2 4L33 - F70 C18 H11 N O4 c1ccc2c(c1....
3 4UI4 ic50 = 45 nM RJN C23 H19 N3 O3 c1ccc(cc1)....
4 4KZQ - DFL C15 H12 O3 c1ccc2c(c1....
5 4L2K - 1V8 C16 H10 O4 c1ccc2c(c1....
6 4UI6 ic50 = 87 nM ECZ C16 H11 F3 N2 O2 COc1cccc2c....
7 4UI8 ic50 = 25 nM IY5 C15 H9 F3 N2 O2 c1cc2c(c(c....
8 4L0V - 1V1 C15 H9 Cl O2 c1ccc2c(c1....
9 4L31 - F08 C17 H12 O4 COC(=O)c1c....
10 4L2F - 1V3 C15 H9 Cl O2 c1ccc(cc1)....
11 4UI3 ic50 = 133 nM 06R C15 H9 F3 N2 O c1ccc2c(c1....
12 4KZU - A73 C15 H9 Br O2 c1ccc2c(c1....
13 4UVP - NGJ C11 H12 N2 O CCC1=Cc2c(....
14 5ADS ic50 = 2.15 uM QNS C25 H25 Cl N2 O5 COc1ccc(cc....
15 5ADR ic50 = 2.3 uM QS5 C26 H28 N2 O5 Cc1ccc(o1)....
16 4L09 - 1UR C16 H10 O4 c1ccc2c(c1....
17 4L34 - 1VG C16 H10 N4 O2 c1ccc2c(c1....
18 4L0S - 1UZ C16 H9 N O2 c1ccc2c(c1....
19 4UI5 ic50 = 167 nM BJ4 C16 H14 N2 O2 Cc1ccc(cc1....
20 5ADQ ic50 = 2.01 uM A95 C25 H26 N2 O5 COc1ccc(cc....
21 4UI7 ic50 = 44 nM VT3 C15 H12 N2 O2 Cc1ccc(cc1....
22 4L0T ic50 = 140 nM 1V0 C15 H9 N O4 c1ccc2c(c1....
23 5ADT ic50 = 2.23 uM 1TC C25 H26 Cl N3 O5 Cc1ncc(o1)....
24 4L0I - 1UW C18 H14 O4 CCOC(=O)c1....
25 4L0B - 1UT C17 H15 N O2 CN(C)c1ccc....
26 4L32 - 1VF C21 H20 N2 O3 CN1CCN(CC1....
27 4L2G - 1V4 C15 H9 F O2 c1ccc(cc1)....
28 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 : 4UI8; Ligand: IY5; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 4ui8.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XK9 P34 0.000001302 0.5659 None
2 3B82 NAD 0.000001376 0.56999 10.4167
3 4YC0 5OF 0.000003063 0.5523 10.4167
4 4Z9D NAD 0.000941 0.43971 10.4167
5 2YPI PGA 0.004232 0.42992 12.0419
6 2A5F NAD 0.0001111 0.45845 12.5
7 1OJZ NAD 0.00202 0.41817 12.5
8 1N4W FAD 0.02685 0.40206 12.5
9 1DTP APU 0.001584 0.42993 14.5833
10 3ESS 18N 0.000000007034 0.52585 16.6667
11 4H03 NAD 0.00359 0.42026 16.6667
12 2WN6 NDP 0.002497 0.40254 16.6667
13 4XSH NAI 0.0002953 0.46759 21.466
14 2A9K NAD 0.0002546 0.46638 22.9167
15 1GZF NAD 0.0003474 0.4584 22.9167
16 1GZF ADP 0.0002902 0.45337 22.9167
17 1OG1 TAD 0.0001108 0.48207 25
18 3Q9O NAD 0.00000305 0.54985 31.25
Pocket No.: 2; Query (leader) PDB : 4UI8; Ligand: IY5; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4ui8.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EOO CIT 0.02688 0.41582 2.6178
2 5UEX 89D 0.01844 0.40629 5.50459
3 1TOX NAD 0.0000008099 0.49633 14.5833
4 3P13 RIP 0.02375 0.41484 18.75
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