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Congeneric ligands similar to IMP
Computationally docked structures of congeneric ligands similar to
BDBM19254
. This Compound is an exact match to PDB HET ID
IMP
in crystal structure
3G2H
, and this crystal structure was used to guide the docking calculations.
Protein
3G2H
Reference
IMP
,
BDBM19254
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50316587
3G2H-results_50316587.mol2
0.8650
6100
BDBM50316588
3G2H-results_50316588.mol2
0.7351
7700
BDBM50382961
3G2H-results_50382961.mol2
1.4091
6600
BDBM50386283
3G2H-results_50386283.mol2
1.0561
4700
BDBM50386284
3G2H-results_50386284.mol2
1.4479
303000
BDBM50386285
3G2H-results_50386285.mol2
2.2258
6100000
BDBM50386288
3G2H-results_50386288.mol2
0.7491
1020
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IMP from the 3G2H 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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