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Computationally docked structures of congeneric ligands similar to BDBM30185. This Compound is an exact match to PDB HET ID P4O in crystal structure 2JBP, and this crystal structure was used to guide the docking calculations.
Protein 2JBP
Reference P4O, BDBM30185
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30178 2JBP-results_30178.mol2 7.9142 66
BDBM30181 2JBP-results_30181.mol2 7.5001 83
BDBM30190 2JBP-results_30190.mol2 1.1597 37
BDBM30191 2JBP-results_30191.mol2 0.6484 32
BDBM30192 2JBP-results_30192.mol2 1.0222 560;8900
BDBM30193 2JBP-results_30193.mol2 0.6457 30
BDBM30194 2JBP-results_30194.mol2 0.8629 50
BDBM30195 2JBP-results_30195.mol2 7.5173 71
BDBM30196 2JBP-results_30196.mol2 8.0526 62
BDBM30197 2JBP-results_30197.mol2 7.8168 51
BDBM30199 2JBP-results_30199.mol2 1.8580 41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 2JBP 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.