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Computationally docked structures of congeneric ligands similar to BDBM12131. This Compound is an exact match to PDB HET ID 710 in crystal structure 2HOG, and this crystal structure was used to guide the docking calculations.
Protein 2HOG
Reference 710, BDBM12131
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12112 2HOG-results_12112.mol2 6.7167 2
BDBM12121 2HOG-results_12121.mol2 5.6937 10
BDBM12122 2HOG-results_12122.mol2 5.7575 530
BDBM12123 2HOG-results_12123.mol2 5.1284 59
BDBM12124 2HOG-results_12124.mol2 5.7820 12
BDBM12127 2HOG-results_12127.mol2 5.8835 30
BDBM12128 2HOG-results_12128.mol2 5.9284 110
BDBM12130 2HOG-results_12130.mol2 5.4203 45
BDBM12131 2HOG-results_12131.mol2 6.6623 0.30
BDBM12132 2HOG-results_12132.mol2 6.3952 0.30
BDBM12133 2HOG-results_12133.mol2 5.9306 0.11
BDBM50195215 2HOG-results_50195215.mol2 5.5332 12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 710 from the 2HOG 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.