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Computationally docked structures of congeneric ligands similar to BDBM14211. This Compound is an exact match to PDB HET ID 982 in crystal structure 2AZR, and this crystal structure was used to guide the docking calculations.
Protein 2AZR
Reference 982, BDBM14211
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14211 2AZR-results_14211.mol2 10.3863 230000
BDBM14214 2AZR-results_14214.mol2 10.2555 160000
BDBM14215 2AZR-results_14215.mol2 10.5013 >2500000
BDBM14216 2AZR-results_14216.mol2 9.4777 77000
BDBM14218 2AZR-results_14218.mol2 10.4113 61000
BDBM14219 2AZR-results_14219.mol2 9.3666 >2500000
BDBM14220 2AZR-results_14220.mol2 10.1542 52000
BDBM14221 2AZR-results_14221.mol2 10.4513 42000
BDBM14222 2AZR-results_14222.mol2 11.3862 128000
BDBM14223 2AZR-results_14223.mol2 11.4749 26000
BDBM14224 2AZR-results_14224.mol2 10.9387 30000
BDBM14226 2AZR-results_14226.mol2 10.5211 119000
BDBM14227 2AZR-results_14227.mol2 10.3556 37000
BDBM14228 2AZR-results_14228.mol2 10.9995 11000
BDBM14229 2AZR-results_14229.mol2 10.6231 >500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 982 from the 2AZR 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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