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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 2JBO, and this crystal structure was used to guide the docking calculations.
Protein 2JBO
Reference P4O, BDBM30185
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30178 2JBO-results_30178.mol2 7.1668 66
BDBM30179 2JBO-results_30179.mol2 2.3403 56
BDBM30180 2JBO-results_30180.mol2 2.0224 48
BDBM30181 2JBO-results_30181.mol2 6.9550 83
BDBM30190 2JBO-results_30190.mol2 1.9071 37
BDBM30191 2JBO-results_30191.mol2 2.0285 32
BDBM30192 2JBO-results_30192.mol2 2.1197 560;8900
BDBM30193 2JBO-results_30193.mol2 1.8391 30
BDBM30194 2JBO-results_30194.mol2 2.1041 50
BDBM30195 2JBO-results_30195.mol2 7.6425 71
BDBM30196 2JBO-results_30196.mol2 7.1323 62
BDBM30197 2JBO-results_30197.mol2 6.7341 51
BDBM30199 2JBO-results_30199.mol2 2.8636 41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 2JBO 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.