Computationally docked structures of congeneric ligands similar to BDBM24170. This Compound is an exact match to PDB HET ID K02 in crystal structure 2UYI, and this crystal structure was used to guide the docking calculations.
Protein 2UYI
Reference K02, BDBM24170
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24152 2UYI-results_24152.mol2 3.36781700
BDBM24153 2UYI-results_24153.mol2 4.80684100
BDBM24163 2UYI-results_24163.mol2 2.84836000
BDBM24164 2UYI-results_24164.mol2 4.61213900
BDBM24165 2UYI-results_24165.mol2 4.17232800
BDBM24167 2UYI-results_24167.mol2 2.875227000
BDBM24168 2UYI-results_24168.mol2 3.54578600
BDBM24169 2UYI-results_24169.mol2 4.35447500
BDBM24170 2UYI-results_24170.mol2 4.8472480
BDBM24171 2UYI-results_24171.mol2 3.15515900
BDBM24173 2UYI-results_24173.mol2 3.99003500
BDBM24174 2UYI-results_24174.mol2 4.50203100
BDBM24175 2UYI-results_24175.mol2 5.288912000
BDBM24176 2UYI-results_24176.mol2 4.00877400
BDBM24177 2UYI-results_24177.mol2 4.306969000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K02 from the 2UYI 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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