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Computationally docked structures of congeneric ligands similar to BDBM35181. This Compound is an exact match to PDB HET ID EZR in crystal structure 3EZR, and this crystal structure was used to guide the docking calculations.
Protein 3EZR
Reference EZR, BDBM35181
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM35166 3EZR-results_35166.mol2 11.5984 102
BDBM35167 3EZR-results_35167.mol2 12.1517 4
BDBM35168 3EZR-results_35168.mol2 11.0072 13
BDBM35169 3EZR-results_35169.mol2 12.3047 21500
BDBM35170 3EZR-results_35170.mol2 12.0358 10000
BDBM35171 3EZR-results_35171.mol2 12.1452 10000
BDBM35172 3EZR-results_35172.mol2 11.8778 10000
BDBM35173 3EZR-results_35173.mol2 11.4726 1040
BDBM35174 3EZR-results_35174.mol2 10.6237 6100
BDBM35175 3EZR-results_35175.mol2 11.0426 1730
BDBM35176 3EZR-results_35176.mol2 13.2235 247
BDBM35177 3EZR-results_35177.mol2 11.9489 10000
BDBM35178 3EZR-results_35178.mol2 11.5115 10000
BDBM35179 3EZR-results_35179.mol2 11.8502 109000
BDBM35181 3EZR-results_35181.mol2 11.9364 10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EZR from the 3EZR 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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