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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 3R2Y, and this crystal structure was used to guide the docking calculations.
Protein 3R2Y
Reference P4O, BDBM30185
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30178 3R2Y-results_30178.mol2 5.5218 66
BDBM30179 3R2Y-results_30179.mol2 1.0957 56
BDBM30181 3R2Y-results_30181.mol2 5.1622 83
BDBM30190 3R2Y-results_30190.mol2 2.0600 37
BDBM30191 3R2Y-results_30191.mol2 1.5891 32
BDBM30192 3R2Y-results_30192.mol2 1.8356 560;8900
BDBM30193 3R2Y-results_30193.mol2 1.9072 30
BDBM30194 3R2Y-results_30194.mol2 1.9371 50
BDBM30195 3R2Y-results_30195.mol2 5.4582 71
BDBM30196 3R2Y-results_30196.mol2 5.3243 62
BDBM30197 3R2Y-results_30197.mol2 5.1420 51
BDBM30199 3R2Y-results_30199.mol2 3.5139 41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 3R2Y 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.