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Congeneric ligands similar to 2CL
Computationally docked structures of congeneric ligands similar to
BDBM16429
. This Compound is an exact match to PDB HET ID
2CL
in crystal structure
2IPW
, and this crystal structure was used to guide the docking calculations.
Protein
2IPW
Reference
2CL
,
BDBM16429
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16419
2IPW-results_16419.mol2
4.2594
360000
BDBM16422
2IPW-results_16422.mol2
4.3547
100000
BDBM16423
2IPW-results_16423.mol2
5.5455
62000
BDBM16424
2IPW-results_16424.mol2
4.5686
42000
BDBM16425
2IPW-results_16425.mol2
4.3302
11000
BDBM16426
2IPW-results_16426.mol2
4.6585
32000
BDBM16427
2IPW-results_16427.mol2
4.1570
170000
BDBM16428
2IPW-results_16428.mol2
4.4770
12000
BDBM16429
2IPW-results_16429.mol2
4.7540
1000
BDBM16431
2IPW-results_16431.mol2
4.6730
94000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2CL from the 2IPW 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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