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Congeneric ligands similar to 1PU
Computationally docked structures of congeneric ligands similar to
BDBM6619
. This Compound is an exact match to PDB HET ID
1PU
in crystal structure
1GIH
, and this crystal structure was used to guide the docking calculations.
Protein
1GIH
Reference
1PU
,
BDBM6619
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM6619
1GIH-results_6619.mol2
4.7552
78
BDBM6620
1GIH-results_6620.mol2
5.0054
14000
BDBM6621
1GIH-results_6621.mol2
6.5339
12000
BDBM6622
1GIH-results_6622.mol2
5.8002
17000
BDBM6623
1GIH-results_6623.mol2
4.8028
9800
BDBM6624
1GIH-results_6624.mol2
5.5710
9700
BDBM6625
1GIH-results_6625.mol2
5.5016
20000
BDBM6628
1GIH-results_6628.mol2
6.9062
7500
BDBM6629
1GIH-results_6629.mol2
7.0387
12000
BDBM6630
1GIH-results_6630.mol2
5.6484
25000
BDBM6631
1GIH-results_6631.mol2
5.5484
25000
BDBM6632
1GIH-results_6632.mol2
5.6778
180
BDBM6633
1GIH-results_6633.mol2
5.5183
440
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1PU from the 1GIH 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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