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Congeneric ligands similar to RPF
Computationally docked structures of congeneric ligands similar to
BDBM50165796
. This Compound is an exact match to PDB HET ID
RPF
in crystal structure
2BKT
, and this crystal structure was used to guide the docking calculations.
Protein
2BKT
Reference
RPF
,
BDBM50165796
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17965
2BKT-results_17965.mol2
15.7599
0.50
BDBM18022
2BKT-results_18022.mol2
15.3127
4
BDBM18023
2BKT-results_18023.mol2
15.6030
606
BDBM18025
2BKT-results_18025.mol2
17.7984
0.42
BDBM18026
2BKT-results_18026.mol2
15.5503
9
BDBM18027
2BKT-results_18027.mol2
15.0109
550
BDBM18030
2BKT-results_18030.mol2
16.7299
450
BDBM50165799
2BKT-results_50165799.mol2
13.9495
120
BDBM50165802
2BKT-results_50165802.mol2
14.2374
33
BDBM50165804
2BKT-results_50165804.mol2
15.4957
35
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RPF from the 2BKT 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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