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Computationally docked structures of congeneric ligands similar to BDBM50240801. This Compound is an exact match to PDB HET ID OAK in crystal structure 3G2N, and this crystal structure was used to guide the docking calculations.
Protein 3G2N
Reference OAK, BDBM50240801
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50240801 3G2N-results_50240801.mol2 10.7182 81000;144000
BDBM50240802 3G2N-results_50240802.mol2 10.0211 32000
BDBM50263722 3G2N-results_50263722.mol2 11.8144 10000;444000
BDBM50263723 3G2N-results_50263723.mol2 11.5783 10000;4000;13000
BDBM50263771 3G2N-results_50263771.mol2 4.9693 4600
BDBM50295313 3G2N-results_50295313.mol2 10.5892 1800000
BDBM50295842 3G2N-results_50295842.mol2 10.5156 4500000
BDBM50304277 3G2N-results_50304277.mol2 12.3298 252000630000
BDBM50304278 3G2N-results_50304278.mol2 12.9416 232000580000
BDBM50306556 3G2N-results_50306556.mol2 10.8541 210000
BDBM50306557 3G2N-results_50306557.mol2 9.5202 18000;20000
BDBM50306561 3G2N-results_50306561.mol2 11.0252 1100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OAK from the 3G2N 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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