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Computationally docked structures of congeneric ligands similar to BDBM31545. This Compound is an exact match to PDB HET ID P48 in crystal structure 2WIH, and this crystal structure was used to guide the docking calculations.
Protein 2WIH
Reference P48, BDBM31545
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31533 2WIH-results_31533.mol2 7.3674 19
BDBM31539 2WIH-results_31539.mol2 8.1977 2
BDBM31540 2WIH-results_31540.mol2 8.9603 45
BDBM31541 2WIH-results_31541.mol2 9.5115 1
BDBM31543 2WIH-results_31543.mol2 8.7906 24
BDBM31544 2WIH-results_31544.mol2 10.4216 17
BDBM31545 2WIH-results_31545.mol2 10.5233 45
BDBM31546 2WIH-results_31546.mol2 11.6026 31
BDBM31547 2WIH-results_31547.mol2 10.2172 137
BDBM31551 2WIH-results_31551.mol2 12.2225 55
BDBM31552 2WIH-results_31552.mol2 13.5754 59
BDBM31555 2WIH-results_31555.mol2 9.9923 59
BDBM31556 2WIH-results_31556.mol2 9.7003 220
BDBM31557 2WIH-results_31557.mol2 10.4547 35
BDBM31558 2WIH-results_31558.mol2 10.8700 83
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P48 from the 2WIH 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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