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Computationally docked structures of congeneric ligands similar to BDBM50005861. This Compound is an exact match to PDB HET ID MTX in crystal structure 1AO8, and this crystal structure was used to guide the docking calculations.
Protein 1AO8
Reference MTX, BDBM50005861
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18050 1AO8-results_18050.mol2 8.7047 26;16;15;10;55;3;22;11;12;8;9
BDBM50004544 1AO8-results_50004544.mol2 6.9238 22
BDBM50008291 1AO8-results_50008291.mol2 8.1692 >100000
BDBM50016460 1AO8-results_50016460.mol2 7.6600 34;9
BDBM50016461 1AO8-results_50016461.mol2 7.6752 34;24;21;22;20
BDBM50028603 1AO8-results_50028603.mol2 8.3628 10
BDBM50028604 1AO8-results_50028604.mol2 9.7970 12
BDBM50326674 1AO8-results_50326674.mol2 4.8453 2500
BDBM50326675 1AO8-results_50326675.mol2 4.9551 2000
BDBM50326678 1AO8-results_50326678.mol2 6.1776 20000
BDBM50326679 1AO8-results_50326679.mol2 6.3674 1300
BDBM50326680 1AO8-results_50326680.mol2 7.1916 1800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MTX from the 1AO8 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.