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Computationally docked structures of congeneric ligands similar to BDBM31148. This Compound is an exact match to PDB HET ID G3E in crystal structure 3G3E, and this crystal structure was used to guide the docking calculations.
Protein 3G3E
Reference G3E, BDBM31148
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31148 3G3E-results_31148.mol2 6.5222 43;42;713
BDBM31149 3G3E-results_31149.mol2 6.5348 3
BDBM31150 3G3E-results_31150.mol2 6.2246 38
BDBM31151 3G3E-results_31151.mol2 6.4068 17
BDBM31153 3G3E-results_31153.mol2 5.9659 33
BDBM31154 3G3E-results_31154.mol2 3.4566 100
BDBM31155 3G3E-results_31155.mol2 4.2093 155
BDBM31156 3G3E-results_31156.mol2 4.3762 3;7
BDBM31157 3G3E-results_31157.mol2 6.2638 38
BDBM31158 3G3E-results_31158.mol2 1.7193 197
BDBM31159 3G3E-results_31159.mol2 4.1989 2750
BDBM31160 3G3E-results_31160.mol2 4.3405 16
BDBM31165 3G3E-results_31165.mol2 6.1551 32
BDBM31169 3G3E-results_31169.mol2 5.2125 17300
BDBM31170 3G3E-results_31170.mol2 3.5512 >26200
BDBM31171 3G3E-results_31171.mol2 2.5870 3260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of G3E from the 3G3E 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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