Receptor
PDB id Resolution Class Description Source Keywords
6I15 1.91 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 11 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:502;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
GZT A:504;
 Valid;
 none;
 submit data
322.264 C15 H12 F2 N2 O4 CNC(=...
EDO A:503;
A:501;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: GZT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GZT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GZT; Similar ligands found: 34
No: Ligand Similarity coefficient
1 TQ5 0.9065
2 9RK 0.9046
3 DTC 0.8985
4 8MF 0.8984
5 TV2 0.8922
6 0SZ 0.8922
7 LJV 0.8870
8 JCQ 0.8867
9 EUB 0.8866
10 5YE 0.8834
11 0SL 0.8828
12 47D 0.8800
13 0T0 0.8783
14 M62 0.8767
15 HAJ 0.8752
16 IWH 0.8738
17 P1Y 0.8694
18 9W7 0.8686
19 5V0 0.8676
20 5R9 0.8664
21 FIP 0.8664
22 0QX 0.8659
23 SYT 0.8657
24 GKW 0.8657
25 873 0.8653
26 F91 0.8644
27 7WD 0.8620
28 CMP 0.8618
29 2SN 0.8616
30 LIH 0.8609
31 94M 0.8588
32 IPL 0.8562
33 KUP 0.8559
34 1EP 0.8531
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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