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Congeneric ligands similar to TIT
Computationally docked structures of congeneric ligands similar to
BDBM7977
. This Compound is an exact match to PDB HET ID
TIT
in crystal structure
1W6H
, and this crystal structure was used to guide the docking calculations.
Protein
1W6H
Reference
TIT
,
BDBM7977
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7976
1W6H-results_7976.mol2
14.5149
11
BDBM7977
1W6H-results_7977.mol2
14.9003
2;0.50
BDBM7978
1W6H-results_7978.mol2
11.0541
30
BDBM7979
1W6H-results_7979.mol2
11.9652
41
BDBM7982
1W6H-results_7982.mol2
13.6073
74
BDBM7983
1W6H-results_7983.mol2
10.9455
25
BDBM7984
1W6H-results_7984.mol2
10.5402
256
BDBM7985
1W6H-results_7985.mol2
4.0861
68
BDBM7986
1W6H-results_7986.mol2
12.8201
15
BDBM50169098
1W6H-results_50169098.mol2
13.2416
0.90
BDBM50169109
1W6H-results_50169109.mol2
14.5560
6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TIT from the 1W6H 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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