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Computationally docked structures of congeneric ligands similar to BDBM24174. This Compound is an exact match to PDB HET ID K03 in crystal structure 2UYM, and this crystal structure was used to guide the docking calculations.
Protein 2UYM
Reference K03, BDBM24174
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24152 2UYM-results_24152.mol2 6.9839 1700
BDBM24153 2UYM-results_24153.mol2 7.1362 4100
BDBM24163 2UYM-results_24163.mol2 4.3266 6000
BDBM24164 2UYM-results_24164.mol2 6.4024 3900
BDBM24165 2UYM-results_24165.mol2 6.4244 2800
BDBM24167 2UYM-results_24167.mol2 4.6885 27000
BDBM24168 2UYM-results_24168.mol2 5.4520 8600
BDBM24169 2UYM-results_24169.mol2 5.8739 7500
BDBM24170 2UYM-results_24170.mol2 7.4251 480
BDBM24171 2UYM-results_24171.mol2 6.8174 5900
BDBM24173 2UYM-results_24173.mol2 5.2426 3500
BDBM24174 2UYM-results_24174.mol2 7.4360 3100
BDBM24175 2UYM-results_24175.mol2 6.0752 12000
BDBM24176 2UYM-results_24176.mol2 6.3095 7400
BDBM24177 2UYM-results_24177.mol2 6.0309 69000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K03 from the 2UYM 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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