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Computationally docked structures of congeneric ligands similar to BDBM13473. This Compound is an exact match to PDB HET ID F32 in crystal structure 2CNF, and this crystal structure was used to guide the docking calculations.
Protein 2CNF
Reference F32, BDBM13473
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13473 2CNF-results_13473.mol2 10.9971 270;240
BDBM13480 2CNF-results_13480.mol2 10.8702 420
BDBM13481 2CNF-results_13481.mol2 10.8113 970
BDBM13485 2CNF-results_13485.mol2 11.0428 500
BDBM13486 2CNF-results_13486.mol2 10.9518 840
BDBM13487 2CNF-results_13487.mol2 11.0067 1100
BDBM14270 2CNF-results_14270.mol2 7.2581 480
BDBM14271 2CNF-results_14271.mol2 8.0357 >10000
BDBM14276 2CNF-results_14276.mol2 7.2815 490
BDBM14277 2CNF-results_14277.mol2 8.2240 420
BDBM14279 2CNF-results_14279.mol2 6.9655 440
BDBM14280 2CNF-results_14280.mol2 7.8733 970
BDBM14284 2CNF-results_14284.mol2 7.7205 470
BDBM14285 2CNF-results_14285.mol2 8.3002 1100
BDBM14286 2CNF-results_14286.mol2 7.1864 500
BDBM14290 2CNF-results_14290.mol2 8.0778 410
BDBM14291 2CNF-results_14291.mol2 8.0673 470
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F32 from the 2CNF 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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