Receptor
PDB id Resolution Class Description Source Keywords
4UYW 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE WNT DEACYLASE NOTUM - CRYSTAL FORM I HEPARI FRAGMENT COMPLEX - 1.7A HOMO SAPIENS HYDROLASE WNT ESTERASE EXTRACELLULAR ALPHA/BETA HYDROLAS
Ref.: NOTUM DEACYLATES WNT PROTEINS TO SUPPRESS SIGNALLIN ACTIVITY. NATURE V. 519 187 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1452;
B:1452;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
H1S A:1453;
Valid;
none;
Kd = 6.4 uM
573.438 C12 H15 N O19 S3 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R8R 1.27 Å NON-ENZYME: OTHER STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH ISOQUIN HOMO SAPIENS WNT SIGNALLING NOTUM INHIBITOR CRYSTALLOGRAPHIC FRAGMENT SHYDROLASE
Ref.: DISCOVERY OF 2-PHENOXYACETAMIDES AS INHIBITORS OF T WNT-DEPALMITOLEATING ENZYME NOTUM FROM AN X-RAY FRA SCREEN. MEDCHEMCOMM V. 10 1361 2019
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
2 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
3 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
4 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
5 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
6 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
7 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
8 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
9 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
10 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
2 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
3 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
4 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
5 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
6 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
7 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
8 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
9 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
10 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
2 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
3 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
4 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
5 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
6 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
7 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
8 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
9 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
10 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H1S; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 H1S 1 1
2 H3S 0.769231 0.984375
3 SGN IDS UAP SGN IDS SGN 0.739583 0.984375
4 UAP SGN IDS SGN 0.739583 0.984375
5 UAP SGN IDS SGN IDS SGN 0.739583 0.984375
6 SGN IDS UAP SGN 0.739583 0.984375
7 SGN IXD 0.588889 0.953125
8 IDU SGN 0.588889 0.953125
9 UAP SGN IDS SGN IDS 0.571429 0.953846
10 GCD 8EX 0.515789 0.893939
11 SGN IDS SGN IDS 0.514563 0.953125
12 SGN IDS SGN IDS SGN 0.460177 0.924242
13 GCD NG6 0.443299 0.880597
14 NG6 GCD 0.443299 0.880597
15 NGK GCD 0.41 0.865672
16 GCD ASG 0.41 0.865672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6R8R; Ligand: NAG; 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: 6r8r.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6R8R; Ligand: JV8; 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: 6r8r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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