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Congeneric ligands similar to INL
Computationally docked structures of congeneric ligands similar to
BDBM11391
. This Compound is an exact match to PDB HET ID
INL
in crystal structure
1I8Z
, and this crystal structure was used to guide the docking calculations.
Protein
1I8Z
Reference
INL
,
BDBM11391
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11390
1I8Z-results_11390.mol2
3.9764
1
BDBM11391
1I8Z-results_11391.mol2
4.8713
1
BDBM11397
1I8Z-results_11397.mol2
3.7748
0.26
2
BDBM11398
1I8Z-results_11398.mol2
4.3943
0.15
1
BDBM11399
1I8Z-results_11399.mol2
3.4423
0.10
1
BDBM11400
1I8Z-results_11400.mol2
3.8925
0.21
1
BDBM11401
1I8Z-results_11401.mol2
2.5616
0.21
1
BDBM11406
1I8Z-results_11406.mol2
3.6591
0.27
1
BDBM11409
1I8Z-results_11409.mol2
3.4454
0.33
1
BDBM11411
1I8Z-results_11411.mol2
3.4671
0.16
0.99
BDBM11421
1I8Z-results_11421.mol2
3.2733
0.11
1
BDBM11422
1I8Z-results_11422.mol2
3.6971
0.08
1
BDBM11423
1I8Z-results_11423.mol2
3.9126
0.12
2
BDBM11425
1I8Z-results_11425.mol2
2.8853
0.16
0.60
BDBM11938
1I8Z-results_11938.mol2
2.5402
0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INL from the 1I8Z 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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