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Congeneric ligands similar to UN5
Computationally docked structures of congeneric ligands similar to
BDBM13461
. This Compound is an exact match to PDB HET ID
UN5
in crystal structure
2F6Z
, and this crystal structure was used to guide the docking calculations.
Protein
2F6Z
Reference
UN5
,
BDBM13461
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13435
2F6Z-results_13435.mol2
8.6837
285700
BDBM13436
2F6Z-results_13436.mol2
10.0620
271200
BDBM13437
2F6Z-results_13437.mol2
5.1807
164000
BDBM13438
2F6Z-results_13438.mol2
7.6098
153500
BDBM13439
2F6Z-results_13439.mol2
9.4722
148000
BDBM13443
2F6Z-results_13443.mol2
10.2676
64400
BDBM13453
2F6Z-results_13453.mol2
9.4549
242000
BDBM13454
2F6Z-results_13454.mol2
9.7826
224800
BDBM13456
2F6Z-results_13456.mol2
10.6587
183700
BDBM13457
2F6Z-results_13457.mol2
9.3571
146000
BDBM13458
2F6Z-results_13458.mol2
4.0159
101100
BDBM13460
2F6Z-results_13460.mol2
9.7354
82100
BDBM13461
2F6Z-results_13461.mol2
13.7505
4800
BDBM13462
2F6Z-results_13462.mol2
11.9777
2500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN5 from the 2F6Z 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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