Receptor
PDB id Resolution Class Description Source Keywords
4TXE 1.8 Å EC: 3.2.1.14 SCCTS1 IN COMPLEX WITH COMPOUND 5 SACCHAROMYCES CEREVISIAE CHITINASE PLANT-TYPE INHIBITOR HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
38F A:401;
 Valid;
 none;
 ic50 = 2.4 uM
311.418 C20 H25 N O2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TXE 1.8 Å EC: 3.2.1.14 SCCTS1 IN COMPLEX WITH COMPOUND 5 SACCHAROMYCES CEREVISIAE CHITINASE PLANT-TYPE INHIBITOR HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
3 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
4 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
3 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
4 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
5 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
7 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
8 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 38F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38F 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 38F; Similar ligands found: 3
No: Ligand Similarity coefficient
1 Y00 0.8709
2 9P1 0.8640
3 8YW 0.8603
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TXE; Ligand: 38F; 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: 4txe.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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