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...
View in 3D viewer
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 21 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 17 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
Ligand no: 1; Ligand: 38F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38F 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TXE; Ligand: 38F; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4txe.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EIP FAD 0.04144 0.40093 1.36054
2 4EIP K2C 0.04144 0.40093 1.36054
3 2HQM FAD 0.0223 0.41115 2.04082
4 2X3N FAD 0.01962 0.40926 2.38095
5 5HCY 60D 0.03526 0.40042 2.38095
6 5HW4 SAM 0.01035 0.40314 2.41935
7 5FAL SKT 0.03889 0.40922 2.72109
8 5FAL COA 0.03889 0.40922 2.72109
9 4B0T ADP 0.01498 0.40049 2.72109
10 1NWU NAG NAG NAG NDG 0.000271 0.48092 3.06122
11 5U8U FAD 0.03907 0.41269 3.40136
12 5KY9 GDP 0.004536 0.40596 3.40136
13 5UXH GFB 0.008275 0.4058 3.40136
14 4P8X NAG NAG NAG NAG NAG NAG 0.002686 0.42979 3.7415
15 1TIW FAD 0.02938 0.40165 3.7415
16 1TIW TFB 0.02938 0.40165 3.7415
17 4ITU 1HS 0.016 0.41828 4.08922
18 5WGR FAD 0.01845 0.41343 5.10204
19 3RNM FAD 0.03611 0.40158 5.17241
20 3E2M E2M 0.02294 0.4183 5.40541
21 2X4Z X4Z 0.01318 0.41339 5.44218
22 3FHQ BMA NGT MAN MAN 0.005574 0.4076 6.12245
23 3HRD MCN 0.02457 0.40146 6.46258
24 3FV1 DYH 0.01175 0.40683 6.64062
25 2FLI DX5 0.01211 0.40001 7.27273
26 1RHC F42 ACN 0.01523 0.40686 8.16327
27 2DT3 NAG NAG NAG NAG NAG NAG 0.00022 0.47912 9.52381
28 2RGX AP5 0.022 0.40967 10.6796
29 4LO2 GAL BGC 0.017 0.40614 10.8844
Feedback