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Congeneric ligands similar to OAK
Computationally docked structures of congeneric ligands similar to
BDBM50240801
. This Compound is an exact match to PDB HET ID
OAK
in crystal structure
3G2N
, and this crystal structure was used to guide the docking calculations.
Protein
3G2N
Reference
OAK
,
BDBM50240801
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50240801
3G2N-results_50240801.mol2
10.7182
81000;144000
BDBM50240802
3G2N-results_50240802.mol2
10.0211
32000
BDBM50263722
3G2N-results_50263722.mol2
11.8144
10000;444000
BDBM50263723
3G2N-results_50263723.mol2
11.5783
10000;4000
BDBM50263771
3G2N-results_50263771.mol2
4.9693
4600
BDBM50295313
3G2N-results_50295313.mol2
10.5892
1800000
BDBM50295842
3G2N-results_50295842.mol2
10.5156
4500000
BDBM50304277
3G2N-results_50304277.mol2
12.3298
252000
630000
BDBM50304278
3G2N-results_50304278.mol2
12.9416
232000
580000
BDBM50306556
3G2N-results_50306556.mol2
10.8541
210000
BDBM50306557
3G2N-results_50306557.mol2
9.5202
18000;20000
BDBM50306561
3G2N-results_50306561.mol2
11.0252
1100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OAK from the 3G2N 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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