Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to INQ
Computationally docked structures of congeneric ligands similar to
BDBM11390
. This Compound is an exact match to PDB HET ID
INQ
in crystal structure
1I91
, and this crystal structure was used to guide the docking calculations.
Protein
1I91
Reference
INQ
,
BDBM11390
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11390
1I91-results_11390.mol2
4.9503
1
BDBM11391
1I91-results_11391.mol2
5.9016
1
BDBM11397
1I91-results_11397.mol2
5.4934
0.26
2
BDBM11398
1I91-results_11398.mol2
5.8127
0.15
1
BDBM11399
1I91-results_11399.mol2
6.8707
0.10
1
BDBM11400
1I91-results_11400.mol2
6.2108
0.21
1
BDBM11401
1I91-results_11401.mol2
5.0022
0.21
1
BDBM11406
1I91-results_11406.mol2
6.1756
0.27
1
BDBM11409
1I91-results_11409.mol2
6.1693
0.33
1
BDBM11411
1I91-results_11411.mol2
5.9565
0.16
0.99
BDBM11421
1I91-results_11421.mol2
4.9891
0.11
1
BDBM11422
1I91-results_11422.mol2
5.3017
0.08
1
BDBM11423
1I91-results_11423.mol2
6.5089
0.12
2
BDBM11424
1I91-results_11424.mol2
5.8804
0.20
2
BDBM11425
1I91-results_11425.mol2
5.1679
0.16
0.60
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INQ from the 1I91 is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
Zoom = SHIFT + LEFT MOUSE BUTTON