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Congeneric ligands similar to DTC
Computationally docked structures of congeneric ligands similar to
BDBM35525
. This Compound is an exact match to PDB HET ID
DTC
in crystal structure
2F1O
, and this crystal structure was used to guide the docking calculations.
Protein
2F1O
Reference
DTC
,
BDBM35525
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM2566
2F1O-results_2566.mol2
4.7073
3200;144
BDBM35525
2F1O-results_35525.mol2
5.0781
404;3;450;5;350
BDBM35526
2F1O-results_35526.mol2
1.4774
5500;14
BDBM35529
2F1O-results_35529.mol2
4.8770
790;6
BDBM35536
2F1O-results_35536.mol2
3.3205
370;0.18
BDBM50226830
2F1O-results_50226830.mol2
2.7968
29000;3500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DTC from the 2F1O 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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