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Computationally docked structures of congeneric ligands similar to BDBM14240. This Compound is an exact match to PDB HET ID 512 in crystal structure 2HB1, and this crystal structure was used to guide the docking calculations.
Protein 2HB1
Reference 512, BDBM14240
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14240 2HB1-results_14240.mol2 9.4220 160000
BDBM14241 2HB1-results_14241.mol2 9.1670 >1000000
BDBM14242 2HB1-results_14242.mol2 10.2751 >1000000
BDBM14244 2HB1-results_14244.mol2 9.7443 1800029000
BDBM14245 2HB1-results_14245.mol2 10.9532 3200;1300
BDBM14250 2HB1-results_14250.mol2 11.2674 300
BDBM14252 2HB1-results_14252.mol2 10.5907 1000
BDBM50206998 2HB1-results_50206998.mol2 5.9941 >2500000
BDBM50206999 2HB1-results_50206999.mol2 6.6857 >2500000
BDBM50207012 2HB1-results_50207012.mol2 5.9304 >2500000
BDBM50207018 2HB1-results_50207018.mol2 7.0072 >2500000
BDBM50207019 2HB1-results_50207019.mol2 7.4947 >2500000
BDBM50207020 2HB1-results_50207020.mol2 5.6082 >2500000
BDBM50207021 2HB1-results_50207021.mol2 5.7921 >2500000
BDBM50207023 2HB1-results_50207023.mol2 7.3311 >2500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 512 from the 2HB1 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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