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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 5.1650 66
BDBM30179 2P3G-results_30179.mol2 4.9187 56
BDBM30180 2P3G-results_30180.mol2 4.7523 48
BDBM30181 2P3G-results_30181.mol2 4.4002 83
BDBM30183 2P3G-results_30183.mol2 5.5549 52
BDBM30189 2P3G-results_30189.mol2 4.7388 606
BDBM30190 2P3G-results_30190.mol2 5.0100 37
BDBM30191 2P3G-results_30191.mol2 4.8217 32
BDBM30192 2P3G-results_30192.mol2 4.9750 560;8900
BDBM30193 2P3G-results_30193.mol2 5.1496 30
BDBM30194 2P3G-results_30194.mol2 5.0514 50
BDBM30195 2P3G-results_30195.mol2 5.5328 71
BDBM30196 2P3G-results_30196.mol2 5.2386 62
BDBM30197 2P3G-results_30197.mol2 5.5957 51
BDBM30199 2P3G-results_30199.mol2 6.1207 41
*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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