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Congeneric ligands similar to C41
Computationally docked structures of congeneric ligands similar to
BDBM17950
. This Compound is an exact match to PDB HET ID
C41
in crystal structure
2V0Z
, and this crystal structure was used to guide the docking calculations.
Protein
2V0Z
Reference
C41
,
BDBM17950
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17950
2V0Z-results_17950.mol2
15.8773
0.60;0.50;2;0.53;0.65;0.40;0.84;0.70
BDBM18307
2V0Z-results_18307.mol2
14.9335
7
BDBM18322
2V0Z-results_18322.mol2
16.0018
1
BDBM18329
2V0Z-results_18329.mol2
17.5350
3
BDBM18330
2V0Z-results_18330.mol2
15.9056
3
BDBM18331
2V0Z-results_18331.mol2
17.0546
1
BDBM18332
2V0Z-results_18332.mol2
17.1097
6
BDBM18333
2V0Z-results_18333.mol2
18.0838
1
BDBM18334
2V0Z-results_18334.mol2
16.8120
0.90
BDBM18335
2V0Z-results_18335.mol2
14.5612
1
BDBM18336
2V0Z-results_18336.mol2
16.9367
0.90
BDBM18337
2V0Z-results_18337.mol2
15.9494
0.40
BDBM50348983
2V0Z-results_50348983.mol2
18.0175
2
BDBM50348985
2V0Z-results_50348985.mol2
16.8383
1
BDBM50348986
2V0Z-results_50348986.mol2
16.9396
1
BDBM50348987
2V0Z-results_50348987.mol2
17.5130
1
BDBM50348988
2V0Z-results_50348988.mol2
16.8139
4
BDBM50348989
2V0Z-results_50348989.mol2
17.0441
0.83
BDBM50348999
2V0Z-results_50348999.mol2
17.2467
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C41 from the 2V0Z 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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