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Congeneric ligands similar to ASD
Computationally docked structures of congeneric ligands similar to
BDBM50025428
. This Compound is an exact match to PDB HET ID
ASD
in crystal structure
3EQM
, and this crystal structure was used to guide the docking calculations.
Protein
3EQM
Reference
ASD
,
BDBM50025428
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8592
3EQM-results_8592.mol2
6.3806
20
BDBM50014299
3EQM-results_50014299.mol2
3.0072
2
BDBM50014311
3EQM-results_50014311.mol2
7.5730
9
BDBM50014322
3EQM-results_50014322.mol2
7.7673
3000
BDBM50039160
3EQM-results_50039160.mol2
3.7083
140
1200
BDBM50041362
3EQM-results_50041362.mol2
2.7132
350
BDBM50041363
3EQM-results_50041363.mol2
0.0429
31
1400
BDBM50041364
3EQM-results_50041364.mol2
1.1284
22
1100
BDBM50041365
3EQM-results_50041365.mol2
3.6717
510
BDBM50041369
3EQM-results_50041369.mol2
3.5142
5
240
BDBM50041375
3EQM-results_50041375.mol2
0.8877
720
BDBM50041376
3EQM-results_50041376.mol2
4.3072
140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ASD from the 3EQM 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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