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Congeneric ligands similar to OHT
Computationally docked structures of congeneric ligands similar to
BDBM20608
. This Compound is an exact match to PDB HET ID
OHT
in crystal structure
1VJB
, and this crystal structure was used to guide the docking calculations.
Protein
1VJB
Reference
OHT
,
BDBM20608
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM20608
1VJB-results_20608.mol2
10.6700
10;1350;600
BDBM22423
1VJB-results_22423.mol2
10.2938
13
BDBM22424
1VJB-results_22424.mol2
8.8733
130
BDBM22425
1VJB-results_22425.mol2
11.2152
1300
BDBM22426
1VJB-results_22426.mol2
10.2515
200
BDBM22427
1VJB-results_22427.mol2
10.7259
5
BDBM22428
1VJB-results_22428.mol2
8.9308
160
BDBM22429
1VJB-results_22429.mol2
6.3363
1000
BDBM22434
1VJB-results_22434.mol2
11.2064
250
BDBM22435
1VJB-results_22435.mol2
10.0920
79;110;77;2700;107
BDBM22436
1VJB-results_22436.mol2
8.4224
790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OHT from the 1VJB 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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