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Congeneric ligands similar to INX
Computationally docked structures of congeneric ligands similar to
BDBM13611
. This Compound is an exact match to PDB HET ID
INX
in crystal structure
1G7G
, and this crystal structure was used to guide the docking calculations.
Protein
1G7G
Reference
INX
,
BDBM13611
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13611
1G7G-results_13611.mol2
14.3101
220
BDBM50112101
1G7G-results_50112101.mol2
14.2225
2000
BDBM50124517
1G7G-results_50124517.mol2
14.1517
590
BDBM50132469
1G7G-results_50132469.mol2
8.6766
9400;9333
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INX from the 1G7G 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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