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Congeneric ligands similar to UCM
Computationally docked structures of congeneric ligands similar to
BDBM6763
. This Compound is an exact match to PDB HET ID
UCM
in crystal structure
1NVS
, and this crystal structure was used to guide the docking calculations.
Protein
1NVS
Reference
UCM
,
BDBM6763
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM2579
1NVS-results_2579.mol2
8.1711
1;0.16;0.19;0.14
3
BDBM6763
1NVS-results_6763.mol2
6.8159
15
BDBM17054
1NVS-results_17054.mol2
8.6913
10
BDBM17140
1NVS-results_17140.mol2
7.0607
15
BDBM31094
1NVS-results_31094.mol2
8.7208
1300
BDBM31096
1NVS-results_31096.mol2
6.9887
3
BDBM50260339
1NVS-results_50260339.mol2
5.8199
5000
BDBM50260343
1NVS-results_50260343.mol2
6.0191
14
BDBM50260358
1NVS-results_50260358.mol2
6.0309
27
BDBM50268249
1NVS-results_50268249.mol2
9.6772
3
BDBM50280450
1NVS-results_50280450.mol2
8.7813
10;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCM from the 1NVS 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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