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Congeneric ligands similar to 9GP
Computationally docked structures of congeneric ligands similar to
BDBM50306557
. This Compound is an exact match to PDB HET ID
9GP
in crystal structure
3G2J
, and this crystal structure was used to guide the docking calculations.
Protein
3G2J
Reference
9GP
,
BDBM50306557
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50240801
3G2J-results_50240801.mol2
10.0509
81000;144000
BDBM50240802
3G2J-results_50240802.mol2
9.2900
32000
BDBM50263722
3G2J-results_50263722.mol2
11.4421
10000;444000
BDBM50263723
3G2J-results_50263723.mol2
11.0479
10000;4000
BDBM50263770
3G2J-results_50263770.mol2
8.6788
305000;370000
BDBM50295842
3G2J-results_50295842.mol2
10.5592
4500000
BDBM50306556
3G2J-results_50306556.mol2
9.0151
210000
BDBM50306557
3G2J-results_50306557.mol2
9.7488
18000;20000
BDBM50306561
3G2J-results_50306561.mol2
9.7970
1100000
BDBM50306563
3G2J-results_50306563.mol2
9.7389
310000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 9GP from the 3G2J 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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