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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 3.3678 1700
BDBM24153 2UYI-results_24153.mol2 4.8068 4100
BDBM24163 2UYI-results_24163.mol2 2.8483 6000
BDBM24164 2UYI-results_24164.mol2 4.6121 3900
BDBM24165 2UYI-results_24165.mol2 4.1723 2800
BDBM24167 2UYI-results_24167.mol2 2.8752 27000
BDBM24168 2UYI-results_24168.mol2 3.5457 8600
BDBM24169 2UYI-results_24169.mol2 4.3544 7500
BDBM24170 2UYI-results_24170.mol2 4.8472 480
BDBM24171 2UYI-results_24171.mol2 3.1551 5900
BDBM24173 2UYI-results_24173.mol2 3.9900 3500
BDBM24174 2UYI-results_24174.mol2 4.5020 3100
BDBM24175 2UYI-results_24175.mol2 5.2889 12000
BDBM24176 2UYI-results_24176.mol2 4.0087 7400
BDBM24177 2UYI-results_24177.mol2 4.3069 69000
*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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