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Congeneric ligands similar to TCL
Computationally docked structures of congeneric ligands similar to
BDBM8726
. This Compound is an exact match to PDB HET ID
TCL
in crystal structure
1NHG
, and this crystal structure was used to guide the docking calculations.
Protein
1NHG
Reference
TCL
,
BDBM8726
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8726
1NHG-results_8726.mol2
2.5004
0.05;0.11;28;8;0.28;31;53;7;10;0.80;0.00;14;71
73;70;200;66
BDBM25401
1NHG-results_25401.mol2
2.9885
200
BDBM25403
1NHG-results_25403.mol2
2.8160
49
BDBM25407
1NHG-results_25407.mol2
3.5074
110
BDBM25409
1NHG-results_25409.mol2
3.5257
480
BDBM25419
1NHG-results_25419.mol2
1.3562
71
BDBM25420
1NHG-results_25420.mol2
3.4459
76
BDBM50174765
1NHG-results_50174765.mol2
2.7030
360
BDBM50174767
1NHG-results_50174767.mol2
3.5560
190
BDBM50174768
1NHG-results_50174768.mol2
2.1407
220
BDBM50174775
1NHG-results_50174775.mol2
2.6668
120
BDBM50182380
1NHG-results_50182380.mol2
3.1549
7000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TCL from the 1NHG 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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