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Computationally docked structures of congeneric ligands similar to BDBM17950. This Compound is an exact match to PDB HET ID C41 in crystal structure 2V0Z, and this crystal structure was used to guide the docking calculations.
Protein 2V0Z
Reference C41, BDBM17950
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17950 2V0Z-results_17950.mol2 15.8773 0.60;0.50;2;0.53;0.65;0.40
BDBM18307 2V0Z-results_18307.mol2 14.9335 7
BDBM18322 2V0Z-results_18322.mol2 16.0018 1
BDBM18329 2V0Z-results_18329.mol2 17.5350 3
BDBM18330 2V0Z-results_18330.mol2 15.9056 3
BDBM18331 2V0Z-results_18331.mol2 17.0546 1
BDBM18332 2V0Z-results_18332.mol2 17.1097 6
BDBM18333 2V0Z-results_18333.mol2 18.0838 1
BDBM18334 2V0Z-results_18334.mol2 16.8120 0.90
BDBM18335 2V0Z-results_18335.mol2 14.5612 1
BDBM18336 2V0Z-results_18336.mol2 16.9367 0.90
BDBM18337 2V0Z-results_18337.mol2 15.9494 0.40
BDBM50348983 2V0Z-results_50348983.mol2 18.0175 2
BDBM50348985 2V0Z-results_50348985.mol2 16.8383 1
BDBM50348986 2V0Z-results_50348986.mol2 16.9396 1
BDBM50348987 2V0Z-results_50348987.mol2 17.5130 1
BDBM50348988 2V0Z-results_50348988.mol2 16.8139 4
BDBM50348989 2V0Z-results_50348989.mol2 17.0441 0.83
BDBM50348999 2V0Z-results_50348999.mol2 17.2467 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C41 from the 2V0Z 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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