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Congeneric ligands similar to SL0
Computationally docked structures of congeneric ligands similar to
BDBM50241294
. This Compound is an exact match to PDB HET ID
SL0
in crystal structure
3UBD
, and this crystal structure was used to guide the docking calculations.
Protein
3UBD
Reference
SL0
,
BDBM50241294
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50241294
3UBD-results_50241294.mol2
9.1967
370;89;990;583
BDBM50381078
3UBD-results_50381078.mol2
11.6643
252
BDBM50381079
3UBD-results_50381079.mol2
9.5220
1130
BDBM50381080
3UBD-results_50381080.mol2
9.9601
869
BDBM50381081
3UBD-results_50381081.mol2
10.0873
1920
BDBM50381082
3UBD-results_50381082.mol2
10.1435
493
BDBM50381083
3UBD-results_50381083.mol2
9.7261
356
BDBM50381084
3UBD-results_50381084.mol2
9.5848
1430
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SL0 from the 3UBD 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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