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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 4.3435 3990
BDBM50023636 3IK1-results_50023636.mol2 8.8945 310
BDBM50023637 3IK1-results_50023637.mol2 7.2018 1130
BDBM50023638 3IK1-results_50023638.mol2 5.9351 4930
BDBM50023639 3IK1-results_50023639.mol2 7.6548 1410
BDBM50023640 3IK1-results_50023640.mol2 7.0114 1210
BDBM50023641 3IK1-results_50023641.mol2 5.1528 1810
BDBM50023642 3IK1-results_50023642.mol2 5.6277 8750
BDBM50023643 3IK1-results_50023643.mol2 6.1800 5670
BDBM50023644 3IK1-results_50023644.mol2 6.3350 7620
BDBM50023645 3IK1-results_50023645.mol2 6.5673 610
BDBM50023646 3IK1-results_50023646.mol2 6.2126 6420
BDBM50023647 3IK1-results_50023647.mol2 6.8622 960
*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.
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