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Congeneric ligands similar to INP
Computationally docked structures of congeneric ligands similar to
BDBM50066648
. This Compound is an exact match to PDB HET ID
INP
in crystal structure
1AU4
, and this crystal structure was used to guide the docking calculations.
Protein
1AU4
Reference
INP
,
BDBM50066648
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19805
1AU4-results_19805.mol2
4.4328
250
BDBM19808
1AU4-results_19808.mol2
9.1624
0.60
BDBM19809
1AU4-results_19809.mol2
9.2402
180
BDBM19810
1AU4-results_19810.mol2
9.4567
3
BDBM19811
1AU4-results_19811.mol2
8.9626
2
BDBM19812
1AU4-results_19812.mol2
5.0608
77
BDBM50066648
1AU4-results_50066648.mol2
10.0443
4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INP from the 1AU4 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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