Receptor
PDB id Resolution Class Description Source Keywords
3F7Z 2.4 Å EC: 2.7.11.26 X-RAY CO-CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3BETA COMPLEX WITH AN INHIBITOR HOMO SAPIENS ENZYME PROTEIN KINASE INHIBITOR CO-CRYSTAL STRUCTURE ATP-KINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE WNT SIGNALING PATHWAY
Ref.: DESIGN, SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSH 1,3,4-OXADIAZOLE DERIVATIVES AS NOVEL INHIBITORS OF SYNTHASE KINASE-3BETA. BIOORG.MED.CHEM. V. 17 2017 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
34O A:3000;
B:3000;
Valid;
Valid;
none;
none;
ic50 = 65 nM
360.36 C17 H13 F N2 O4 S COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F7Z 2.4 Å EC: 2.7.11.26 X-RAY CO-CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3BETA COMPLEX WITH AN INHIBITOR HOMO SAPIENS ENZYME PROTEIN KINASE INHIBITOR CO-CRYSTAL STRUCTURE ATP-KINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE WNT SIGNALING PATHWAY
Ref.: DESIGN, SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSH 1,3,4-OXADIAZOLE DERIVATIVES AS NOVEL INHIBITORS OF SYNTHASE KINASE-3BETA. BIOORG.MED.CHEM. V. 17 2017 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
2 3GB2 ic50 = 210 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
3 5K5N ic50 = 466 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 5KPK ic50 = 0.005 uM 6VK C22 H25 N3 O C[C@@]1(c2....
9 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
10 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
11 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
12 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
13 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
14 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
15 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
17 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
18 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
19 3GB2 ic50 = 210 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
20 5K5N ic50 = 466 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 5KPK ic50 = 0.005 uM 6VK C22 H25 N3 O C[C@@]1(c2....
9 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
10 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
11 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
12 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
13 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
14 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
15 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
17 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
18 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
19 3GB2 ic50 = 210 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
20 5K5N ic50 = 466 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 34O; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 34O 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F7Z; Ligand: 34O; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 3f7z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2F2U M77 31.4286
2 5IH9 6BF 32.5373
3 4OTH DRN 34.3109
4 2Z7R STU 38.0062
5 4YZN 4K5 38.3275
6 4N70 2HX 38.4146
7 4CRL C1I 38.8571
8 3TKI S25 39.0093
9 3M2W L8I 41.1371
10 4WNP 3RJ 41.8118
11 2VN9 GVD 41.8605
12 3RWP ABQ 45.6592
Pocket No.: 2; Query (leader) PDB : 3F7Z; Ligand: 34O; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3f7z.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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