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Congeneric ligands similar to C2P
Computationally docked structures of congeneric ligands similar to
BDBM50298711
. This Compound is an exact match to PDB HET ID
C2P
in crystal structure
1ROB
, and this crystal structure was used to guide the docking calculations.
Protein
1ROB
Reference
C2P
,
BDBM50298711
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
1ROB-results_50118239.mol2
5.1390
647000
BDBM50233301
1ROB-results_50233301.mol2
5.0861
103000;20100
BDBM50292715
1ROB-results_50292715.mol2
4.6526
77000
BDBM50292718
1ROB-results_50292718.mol2
3.2845
203000
BDBM50292719
1ROB-results_50292719.mol2
3.5387
172000
BDBM50292720
1ROB-results_50292720.mol2
4.5304
179000
BDBM50292721
1ROB-results_50292721.mol2
8.3800
41
BDBM50292722
1ROB-results_50292722.mol2
3.2631
82000;78500
BDBM50292723
1ROB-results_50292723.mol2
5.8837
7100;11600
BDBM50298711
1ROB-results_50298711.mol2
7.2592
7000
BDBM50310540
1ROB-results_50310540.mol2
6.0415
844200
BDBM50331792
1ROB-results_50331792.mol2
1.7185
193000
BDBM50342006
1ROB-results_50342006.mol2
4.9578
61000;75000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C2P from the 1ROB 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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