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Computationally docked structures of congeneric ligands similar to BDBM50126018. This Compound is an exact match to PDB HET ID O90 in crystal structure 3IPS, and this crystal structure was used to guide the docking calculations.
Protein 3IPS
Reference O90, BDBM50126018
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50184258 3IPS-results_50184258.mol2 11.8969 580
BDBM50184260 3IPS-results_50184260.mol2 9.9206 630
BDBM50184261 3IPS-results_50184261.mol2 10.1831 730
BDBM50184263 3IPS-results_50184263.mol2 9.1377 39
BDBM50184266 3IPS-results_50184266.mol2 9.7378 110
BDBM50184267 3IPS-results_50184267.mol2 9.8218 6400
BDBM50184269 3IPS-results_50184269.mol2 7.9812 372
BDBM50184271 3IPS-results_50184271.mol2 9.8040 530
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O90 from the 3IPS 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.