Receptor
PDB id Resolution Class Description Source Keywords
6i16 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 15 HOMO SAPIENS ACTIN BUNDLING SMALL MOLECULE INHIBITION STRUCTURAL PROTEI
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND BIOLOGICAL EV OF A NOVEL SERIES OF ISOQUINOLONE AND PYRAZOLO[4,3-C]PYRIDINE INHIBITORS OF FASCIN 1 AS P ANTI-METASTATIC AGENTS. BIOORG.MED.CHEM.LETT. V. 29 1023 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
H0B A:502;
 Valid;
 none;
 submit data
428.271 C20 H15 Cl2 N5 O2 Cn1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I18 1.49 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176 HOMO SAPIENS ACTIN BUNDLING SMALL MOLECULE INHIBITION STRUCTURAL PROTEI
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND BIOLOGICAL EV OF A NOVEL SERIES OF ISOQUINOLONE AND PYRAZOLO[4,3-C]PYRIDINE INHIBITORS OF FASCIN 1 AS P ANTI-METASTATIC AGENTS. BIOORG.MED.CHEM.LETT. V. 29 1023 2019
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H0B; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 H0B 1 1
2 GZN 0.677778 0.982759
3 GZW 0.555556 0.84058
4 H0Q 0.504951 0.982759
5 H08 0.5 0.982759
6 H0H 0.474227 0.913793
7 H0N 0.418803 0.797101
Similar Ligands (3D)
Ligand no: 1; Ligand: H0B; 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 : 6I18; Ligand: H0N; 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: 6i18.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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