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 8.386811390
BDBM29024 1TV5-results_29024.mol2 6.587711000
BDBM29025 1TV5-results_29025.mol2 3.49093000
BDBM29026 1TV5-results_29026.mol2 2.687226000
BDBM29027 1TV5-results_29027.mol2 2.3867480
BDBM29028 1TV5-results_29028.mol2 1.5741730
BDBM29030 1TV5-results_29030.mol2 1.74851200
BDBM29032 1TV5-results_29032.mol2 3.61115800
BDBM29033 1TV5-results_29033.mol2 1.99186800
BDBM29034 1TV5-results_29034.mol2 3.011420500
BDBM29035 1TV5-results_29035.mol2 0.763628000
BDBM29036 1TV5-results_29036.mol2 1.77473200
BDBM29037 1TV5-results_29037.mol2 2.97155600
BDBM29038 1TV5-results_29038.mol2 4.92016000
BDBM29039 1TV5-results_29039.mol2 3.022721500
*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.
Zoom = SHIFT + LEFT MOUSE BUTTON