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Computationally docked structures of congeneric ligands similar to BDBM50195215. This Compound is an exact match to PDB HET ID 422 in crystal structure 2HXL, and this crystal structure was used to guide the docking calculations.
Protein 2HXL
Reference 422, BDBM50195215
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12113 2HXL-results_12113.mol2 4.9639 17
BDBM12114 2HXL-results_12114.mol2 4.5560 120
BDBM12115 2HXL-results_12115.mol2 4.0606 640
BDBM12116 2HXL-results_12116.mol2 4.6408 30
BDBM12123 2HXL-results_12123.mol2 5.1130 59
BDBM12124 2HXL-results_12124.mol2 5.3657 12
BDBM12125 2HXL-results_12125.mol2 4.5211 48
BDBM12126 2HXL-results_12126.mol2 5.4015 3
BDBM12127 2HXL-results_12127.mol2 4.6322 30
BDBM12128 2HXL-results_12128.mol2 5.0359 110
BDBM12129 2HXL-results_12129.mol2 4.3777 34
BDBM12130 2HXL-results_12130.mol2 3.8759 45
BDBM12131 2HXL-results_12131.mol2 6.6136 0.30
BDBM12134 2HXL-results_12134.mol2 6.5077 0.25
BDBM50195215 2HXL-results_50195215.mol2 8.6022 12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 422 from the 2HXL 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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