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Computationally docked structures of congeneric ligands similar to BDBM16499. This Compound is an exact match to PDB HET ID 75V in crystal structure 2DCA, and this crystal structure was used to guide the docking calculations.
Protein 2DCA
Reference 75V, BDBM16499
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 2DCA-results_16497.mol2 6.1170 24000
BDBM16499 2DCA-results_16499.mol2 7.6559 23
BDBM16500 2DCA-results_16500.mol2 9.7703 24
BDBM16501 2DCA-results_16501.mol2 7.7377 410
BDBM16502 2DCA-results_16502.mol2 7.2309 29
BDBM16503 2DCA-results_16503.mol2 7.9705 68000
BDBM16504 2DCA-results_16504.mol2 8.2356 9100
BDBM16505 2DCA-results_16505.mol2 8.1096 46000
BDBM16506 2DCA-results_16506.mol2 4.5880 15300
BDBM16508 2DCA-results_16508.mol2 6.2938 120
BDBM16509 2DCA-results_16509.mol2 7.2531 38
BDBM16510 2DCA-results_16510.mol2 8.1651 40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 75V from the 2DCA 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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