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Congeneric ligands similar to KAI
Computationally docked structures of congeneric ligands similar to
BDBM50002369
. This Compound is an exact match to PDB HET ID
KAI
in crystal structure
1TT1
, and this crystal structure was used to guide the docking calculations.
Protein
1TT1
Reference
KAI
,
BDBM50002369
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50002369
1TT1-results_50002369.mol2
14.3491
13
BDBM50053059
1TT1-results_50053059.mol2
16.2739
4
BDBM50053060
1TT1-results_50053060.mol2
15.9431
19
BDBM50053061
1TT1-results_50053061.mol2
14.9853
4
BDBM50053062
1TT1-results_50053062.mol2
15.1928
10
BDBM50053067
1TT1-results_50053067.mol2
14.7694
2
BDBM50053068
1TT1-results_50053068.mol2
15.8793
4
BDBM50053069
1TT1-results_50053069.mol2
12.5307
230
BDBM50053070
1TT1-results_50053070.mol2
16.2668
9
BDBM50053081
1TT1-results_50053081.mol2
13.6224
5400
BDBM50053082
1TT1-results_50053082.mol2
16.3699
5
BDBM50053083
1TT1-results_50053083.mol2
15.3470
2
BDBM50053088
1TT1-results_50053088.mol2
15.0356
3
BDBM50053089
1TT1-results_50053089.mol2
15.6908
8
BDBM50240399
1TT1-results_50240399.mol2
13.5188
12300
BDBM50252103
1TT1-results_50252103.mol2
15.3473
6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 1TT1 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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