Computationally docked structures of congeneric ligands similar to BDBM30192. This Compound is an exact match to PDB HET ID F10 in crystal structure 2P3G, and this crystal structure was used to guide the docking calculations.
Protein 2P3G
Reference F10, BDBM30192
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30178 2P3G-results_30178.mol2 5.165066
BDBM30179 2P3G-results_30179.mol2 4.918756
BDBM30180 2P3G-results_30180.mol2 4.752348
BDBM30181 2P3G-results_30181.mol2 4.400283
BDBM30183 2P3G-results_30183.mol2 5.554952
BDBM30189 2P3G-results_30189.mol2 4.7388606
BDBM30190 2P3G-results_30190.mol2 5.010037
BDBM30191 2P3G-results_30191.mol2 4.821732
BDBM30192 2P3G-results_30192.mol2 4.9750560;8900
BDBM30193 2P3G-results_30193.mol2 5.149630
BDBM30194 2P3G-results_30194.mol2 5.051450
BDBM30195 2P3G-results_30195.mol2 5.532871
BDBM30196 2P3G-results_30196.mol2 5.238662
BDBM30197 2P3G-results_30197.mol2 5.595751
BDBM30199 2P3G-results_30199.mol2 6.120741
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F10 from the 2P3G 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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