Computationally docked structures of congeneric ligands similar to BDBM50186267. This Compound is an exact match to PDB HET ID UMP in crystal structure 3IK1, and this crystal structure was used to guide the docking calculations.
Protein 3IK1
Reference UMP, BDBM50186267
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50023635 3IK1-results_50023635.mol2 4.34353990
BDBM50023636 3IK1-results_50023636.mol2 8.8945310
BDBM50023637 3IK1-results_50023637.mol2 7.20181130
BDBM50023638 3IK1-results_50023638.mol2 5.93514930
BDBM50023639 3IK1-results_50023639.mol2 7.65481410
BDBM50023640 3IK1-results_50023640.mol2 7.01141210
BDBM50023641 3IK1-results_50023641.mol2 5.15281810
BDBM50023642 3IK1-results_50023642.mol2 5.62778750
BDBM50023643 3IK1-results_50023643.mol2 6.18005670
BDBM50023644 3IK1-results_50023644.mol2 6.33507620
BDBM50023645 3IK1-results_50023645.mol2 6.5673610
BDBM50023647 3IK1-results_50023647.mol2 6.8622960
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UMP from the 3IK1 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.
Zoom = SHIFT + LEFT MOUSE BUTTON