Receptor
PDB id Resolution Class Description Source Keywords
3GB2 2.4 Å EC: 2.7.11.26 GSK3BETA INHIBITOR COMPLEX HOMO SAPIENS PROTEIN KINASE INHIBITOR COMPLEX ATP-BINDING KINASE NUCBINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE WNT SIGNALING PATHWAY CDM
Ref.: 2-{3-[4-(ALKYLSULFINYL)PHENYL]-1-BENZOFURAN-5-YL}-5 1,3,4-OXADIAZOLE DERIVATIVES AS NOVEL INHIBITORS OF SYNTHASE KINASE-3BETA WITH GOOD BRAIN PERMEABILITY. J.MED.CHEM. V. 52 6270 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G3B A:999;
Valid;
none;
ic50 = 34 nM
338.38 C18 H14 N2 O3 S Cc1nn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Y9R 2.08 Å EC: 2.7.11.26 CRYSTAL STRUCTURE OF GSK-3B IN COMPLEX WITH THE 1H-INDAZOLE- CARBOXAMIDE INHIBITOR 2 HOMO SAPIENS GLYCOGEN SYNTHASE KINASE-3 BETA INDAZOLE INHIBITOR KINASETRANSFERASE PROTEROS BIOSTRUCTURES GMBH
Ref.: DISCOVERY OF NOVEL IMIDAZOPYRIDINE GSK-3 BETA INHIB SUPPORTED BY COMPUTATIONAL APPROACHES. MOLECULES V. 25 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6Y9R ic50 = 0.009 uM OH8 C25 H33 N5 O3 CC(C)Oc1cc....
2 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
3 3GB2 ic50 = 34 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 6TCU ic50 = 0.018 uM N1Q C23 H26 F2 N4 O2 COCCN1CCC(....
14 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
15 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
16 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6V6L ic50 = 8 nM QQA C23 H25 Cl2 N8 O3 CN1CCN(C(=....
18 6HK3 Kd = 31.4 nM G8B C23 H26 N6 O4 S CN1CCN(CC1....
19 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
20 6Y9S ic50 = 0.072 uM OHK C22 H26 N4 O3 CC(C)Oc1cc....
21 5K5N ic50 = 9 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
22 6HK4 Kd = 2.81 nM G8E C20 H20 N6 O4 S c1cc(cnc1)....
23 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
24 6Y9R ic50 = 0.009 uM OH8 C25 H33 N5 O3 CC(C)Oc1cc....
25 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
26 3GB2 ic50 = 34 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 6TCU ic50 = 0.018 uM N1Q C23 H26 F2 N4 O2 COCCN1CCC(....
14 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
15 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
16 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6V6L ic50 = 8 nM QQA C23 H25 Cl2 N8 O3 CN1CCN(C(=....
18 6HK3 Kd = 31.4 nM G8B C23 H26 N6 O4 S CN1CCN(CC1....
19 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
20 6Y9S ic50 = 0.072 uM OHK C22 H26 N4 O3 CC(C)Oc1cc....
21 5K5N ic50 = 9 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
22 6HK4 Kd = 2.81 nM G8E C20 H20 N6 O4 S c1cc(cnc1)....
23 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
24 6Y9R ic50 = 0.009 uM OH8 C25 H33 N5 O3 CC(C)Oc1cc....
25 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
26 3GB2 ic50 = 34 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G3B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G3B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: G3B; Similar ligands found: 29
No: Ligand Similarity coefficient
1 3U5 0.9378
2 4V9 0.9267
3 UT4 0.9187
4 ZRM 0.9108
5 4UB 0.9073
6 35X 0.9062
7 8MY 0.9015
8 362 0.9002
9 P5W 0.8960
10 B5T 0.8944
11 CK8 0.8906
12 CK4 0.8901
13 057 0.8893
14 61Y 0.8863
15 PVP 0.8850
16 QZZ 0.8805
17 TJ3 0.8792
18 C95 0.8777
19 L0F 0.8742
20 3DL 0.8708
21 LZ8 0.8706
22 ZZ6 0.8692
23 E85 0.8690
24 3DV 0.8651
25 F6J 0.8641
26 YM7 0.8640
27 7AA 0.8629
28 499 0.8563
29 YL3 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Y9R; Ligand: OH8; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 6y9r.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 21.7009
2 4DC2 ADE 29.1429
3 4Y8D 49J 31.1765
4 3V8S 0HD 32.5714
5 3V8S 0HD 32.5714
6 3KN5 ANP 33.2308
7 3KN5 ANP 33.2308
8 6QF4 ADP 33.3333
9 6P5S 3NG 36
10 2A19 ANP 36.6197
11 6PJX SGV 37.7143
12 2V7O DRN 40.7738
13 4WNP 3RJ 41.8118
14 2VN9 GVD 41.8605
15 2VN9 GVD 41.8605
16 6QAV HVH 42.5
17 3SRV S19 43.3213
18 3SRV S19 43.3213
19 5Y86 HRM 44
20 3PTG 932 44.5714
21 5H8E 5Y3 45.3453
22 4IZY 1J2 45.4286
23 3GC0 AMP 46.5046
24 4AUA 4AU 48.5342
25 3HMO STU 48.6381
26 3HMO STU 48.6381
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