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Congeneric ligands similar to 4PI
Computationally docked structures of congeneric ligands similar to
BDBM25792
. This Compound is an exact match to PDB HET ID
4PI
in crystal structure
2NSD
, and this crystal structure was used to guide the docking calculations.
Protein
2NSD
Reference
4PI
,
BDBM25792
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM25772
2NSD-results_25772.mol2
5.4276
38860
BDBM25773
2NSD-results_25773.mol2
5.9279
16640
BDBM25774
2NSD-results_25774.mol2
5.9624
6260
BDBM25775
2NSD-results_25775.mol2
5.2057
3070
BDBM25780
2NSD-results_25780.mol2
5.4485
>100000
BDBM25781
2NSD-results_25781.mol2
4.6603
>100000
BDBM25789
2NSD-results_25789.mol2
6.2606
31500
BDBM25790
2NSD-results_25790.mol2
5.9741
7740
BDBM25791
2NSD-results_25791.mol2
6.5918
14110
BDBM25792
2NSD-results_25792.mol2
6.9496
5160
BDBM25793
2NSD-results_25793.mol2
7.1190
7390
BDBM25798
2NSD-results_25798.mol2
7.1032
1890
BDBM25799
2NSD-results_25799.mol2
6.8949
2040
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4PI from the 2NSD 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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