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Congeneric ligands similar to PAX
Computationally docked structures of congeneric ligands similar to
BDBM50292721
. This Compound is an exact match to PDB HET ID
PAX
in crystal structure
1U1B
, and this crystal structure was used to guide the docking calculations.
Protein
1U1B
Reference
PAX
,
BDBM50292721
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50233301
1U1B-results_50233301.mol2
3.5794
103000;20100
BDBM50292716
1U1B-results_50292716.mol2
4.8228
423000
BDBM50292717
1U1B-results_50292717.mol2
3.6966
396000
BDBM50292721
1U1B-results_50292721.mol2
13.4806
41
BDBM50292723
1U1B-results_50292723.mol2
2.8651
7100;11600
BDBM50292724
1U1B-results_50292724.mol2
7.0411
6000
BDBM50298711
1U1B-results_50298711.mol2
2.7059
7000
BDBM50331791
1U1B-results_50331791.mol2
4.4434
67000
BDBM50331792
1U1B-results_50331792.mol2
4.2201
193000
BDBM50342007
1U1B-results_50342007.mol2
3.8806
121000;162000
BDBM50342008
1U1B-results_50342008.mol2
2.5851
183000;229000
BDBM50342010
1U1B-results_50342010.mol2
6.9890
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PAX from the 1U1B 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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