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Computationally docked structures of congeneric ligands similar to BDBM16501. This Compound is an exact match to PDB HET ID 042 in crystal structure 2DC7, and this crystal structure was used to guide the docking calculations.
Protein 2DC7
Reference 042, BDBM16501
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 2DC7-results_16497.mol2 4.2538 24000
BDBM16499 2DC7-results_16499.mol2 7.1030 23
BDBM16500 2DC7-results_16500.mol2 8.7914 24
BDBM16501 2DC7-results_16501.mol2 7.7325 410
BDBM16502 2DC7-results_16502.mol2 7.8582 29
BDBM16503 2DC7-results_16503.mol2 3.1986 68000
BDBM16504 2DC7-results_16504.mol2 6.8775 9100
BDBM16505 2DC7-results_16505.mol2 7.2355 46000
BDBM16506 2DC7-results_16506.mol2 3.9981 15300
BDBM16508 2DC7-results_16508.mol2 5.7724 120
BDBM16509 2DC7-results_16509.mol2 7.5114 38
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 042 from the 2DC7 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.