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Congeneric ligands similar to PCM
Computationally docked structures of congeneric ligands similar to
BDBM19807
. This Compound is an exact match to PDB HET ID
PCM
in crystal structure
1AU3
, and this crystal structure was used to guide the docking calculations.
Protein
1AU3
Reference
PCM
,
BDBM19807
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19805
1AU3-results_19805.mol2
3.9378
250
BDBM19807
1AU3-results_19807.mol2
8.9477
2
BDBM19808
1AU3-results_19808.mol2
9.1802
0.60
BDBM19809
1AU3-results_19809.mol2
9.8101
180
BDBM19811
1AU3-results_19811.mol2
8.9361
2
BDBM50066648
1AU3-results_50066648.mol2
8.2353
4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PCM from the 1AU3 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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