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Congeneric ligands similar to UMP
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
Display
Compound
Structure File
Surflex 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
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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