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Congeneric ligands similar to CC2
Computationally docked structures of congeneric ligands similar to
BDBM35540
. This Compound is an exact match to PDB HET ID
CC2
in crystal structure
3JSX
, and this crystal structure was used to guide the docking calculations.
Protein
3JSX
Reference
CC2
,
BDBM35540
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM2566
3JSX-results_2566.mol2
3.3526
3200;144
BDBM35526
3JSX-results_35526.mol2
5.2618
5500;14
BDBM35534
3JSX-results_35534.mol2
6.1899
233;0.41
BDBM35537
3JSX-results_35537.mol2
4.9550
96;0.42
BDBM35540
3JSX-results_35540.mol2
6.7151
1095;8
BDBM35541
3JSX-results_35541.mol2
4.8478
167;3
BDBM35542
3JSX-results_35542.mol2
4.7675
660;39
BDBM35543
3JSX-results_35543.mol2
3.4409
450;6
BDBM35546
3JSX-results_35546.mol2
6.7105
610;6
BDBM35547
3JSX-results_35547.mol2
5.7185
2366;6
BDBM35548
3JSX-results_35548.mol2
5.0320
465;15
BDBM35549
3JSX-results_35549.mol2
4.5287
1522;24
BDBM35550
3JSX-results_35550.mol2
4.3104
1452;14
BDBM35552
3JSX-results_35552.mol2
4.5423
192;10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CC2 from the 3JSX 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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