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Congeneric ligands similar to 989
Computationally docked structures of congeneric ligands similar to
BDBM13953
. This Compound is an exact match to PDB HET ID
989
in crystal structure
1NL9
, and this crystal structure was used to guide the docking calculations.
Protein
1NL9
Reference
989
,
BDBM13953
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13953
1NL9-results_13953.mol2
14.9745
1100;631
BDBM13954
1NL9-results_13954.mol2
19.3257
22;20
BDBM13966
1NL9-results_13966.mol2
15.5822
17300;15849;17378
BDBM13967
1NL9-results_13967.mol2
15.6536
>100000
BDBM13968
1NL9-results_13968.mol2
16.8223
9800;9772
BDBM13971
1NL9-results_13971.mol2
15.7579
1200
BDBM13972
1NL9-results_13972.mol2
15.0323
1200
BDBM13973
1NL9-results_13973.mol2
16.1139
1500
BDBM15809
1NL9-results_15809.mol2
16.6258
2500
BDBM15810
1NL9-results_15810.mol2
18.1696
3400
BDBM15811
1NL9-results_15811.mol2
17.4557
1300
BDBM15812
1NL9-results_15812.mol2
17.8522
140;126
BDBM15814
1NL9-results_15814.mol2
17.7659
430
BDBM15817
1NL9-results_15817.mol2
17.3316
120;100
BDBM50149232
1NL9-results_50149232.mol2
19.5396
22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 989 from the 1NL9 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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