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Computationally docked structures of congeneric ligands similar to BDBM14712. This Compound is an exact match to PDB HET ID A26 in crystal structure 1TV5, and this crystal structure was used to guide the docking calculations.
Protein 1TV5
Reference A26, BDBM14712
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14712 1TV5-results_14712.mol2 8.3868 11390
BDBM29024 1TV5-results_29024.mol2 6.5877 11000
BDBM29025 1TV5-results_29025.mol2 3.4909 3000
BDBM29026 1TV5-results_29026.mol2 2.6872 26000
BDBM29027 1TV5-results_29027.mol2 2.3867 480
BDBM29028 1TV5-results_29028.mol2 1.5741 730
BDBM29030 1TV5-results_29030.mol2 1.7485 1200
BDBM29032 1TV5-results_29032.mol2 3.6111 5800
BDBM29033 1TV5-results_29033.mol2 1.9918 6800
BDBM29034 1TV5-results_29034.mol2 3.0114 20500
BDBM29035 1TV5-results_29035.mol2 0.7636 28000
BDBM29036 1TV5-results_29036.mol2 1.7747 3200
BDBM29037 1TV5-results_29037.mol2 2.9715 5600
BDBM29038 1TV5-results_29038.mol2 4.9201 6000
BDBM29039 1TV5-results_29039.mol2 3.0227 21500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A26 from the 1TV5 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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