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Congeneric ligands similar to N76
Computationally docked structures of congeneric ligands similar to
BDBM5550
. This Compound is an exact match to PDB HET ID
N76
in crystal structure
1OIU
, and this crystal structure was used to guide the docking calculations.
Protein
1OIU
Reference
N76
,
BDBM5550
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5530
1OIU-results_5530.mol2
8.5237
970
BDBM5533
1OIU-results_5533.mol2
8.7301
6800
BDBM5538
1OIU-results_5538.mol2
8.6415
1700
BDBM5541
1OIU-results_5541.mol2
9.2516
69
BDBM5542
1OIU-results_5542.mol2
8.5575
650
BDBM5544
1OIU-results_5544.mol2
5.6347
5;8
BDBM5545
1OIU-results_5545.mol2
6.4402
7
BDBM5546
1OIU-results_5546.mol2
8.6216
56
BDBM5547
1OIU-results_5547.mol2
8.5863
63
BDBM5548
1OIU-results_5548.mol2
8.1791
100
BDBM5549
1OIU-results_5549.mol2
5.3876
70
BDBM5550
1OIU-results_5550.mol2
9.2998
210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N76 from the 1OIU 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
.
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