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Computationally docked structures of congeneric ligands similar to BDBM26519. This Compound is an exact match to PDB HET ID N22 in crystal structure 3CSE, and this crystal structure was used to guide the docking calculations.
Protein 3CSE
Reference N22, BDBM26519
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18490 3CSE-results_18490.mol2 7.6024 17
BDBM18492 3CSE-results_18492.mol2 8.3234 25
BDBM18494 3CSE-results_18494.mol2 7.0958 39
BDBM25818 3CSE-results_25818.mol2 10.3743 7
BDBM25819 3CSE-results_25819.mol2 11.0036 7
BDBM25820 3CSE-results_25820.mol2 10.3850 6
BDBM26517 3CSE-results_26517.mol2 6.3688 21
BDBM26518 3CSE-results_26518.mol2 7.4318 32
BDBM26519 3CSE-results_26519.mol2 8.3188 8
BDBM50298801 3CSE-results_50298801.mol2 9.3759 0.55
BDBM50298802 3CSE-results_50298802.mol2 9.1417 10
BDBM50298803 3CSE-results_50298803.mol2 7.3755 27
BDBM50329608 3CSE-results_50329608.mol2 8.8375 11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N22 from the 3CSE 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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