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Congeneric ligands similar to UN7
Computationally docked structures of congeneric ligands similar to
BDBM13462
. This Compound is an exact match to PDB HET ID
UN7
in crystal structure
2F71
, and this crystal structure was used to guide the docking calculations.
Protein
2F71
Reference
UN7
,
BDBM13462
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13435
2F71-results_13435.mol2
10.7930
285700
BDBM13436
2F71-results_13436.mol2
11.4760
271200
BDBM13438
2F71-results_13438.mol2
10.7690
153500
BDBM13439
2F71-results_13439.mol2
12.4132
148000
BDBM13442
2F71-results_13442.mol2
12.5124
83600
BDBM13443
2F71-results_13443.mol2
11.3628
64400
BDBM13453
2F71-results_13453.mol2
12.5385
242000
BDBM13454
2F71-results_13454.mol2
12.0516
224800
BDBM13455
2F71-results_13455.mol2
11.7982
198000
BDBM13456
2F71-results_13456.mol2
12.7261
183700
BDBM13457
2F71-results_13457.mol2
10.8401
146000
BDBM13458
2F71-results_13458.mol2
10.7778
101100
BDBM13460
2F71-results_13460.mol2
11.5637
82100
BDBM13461
2F71-results_13461.mol2
12.0394
4800
BDBM13462
2F71-results_13462.mol2
14.5859
2500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN7 from the 2F71 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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