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Congeneric ligands similar to C61
Computationally docked structures of congeneric ligands similar to
BDBM17949
. This Compound is an exact match to PDB HET ID
C61
in crystal structure
2V10
, and this crystal structure was used to guide the docking calculations.
Protein
2V10
Reference
C61
,
BDBM17949
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18281
2V10-results_18281.mol2
10.2174
120
BDBM18282
2V10-results_18282.mol2
10.5992
3
BDBM18283
2V10-results_18283.mol2
9.5583
6
BDBM18287
2V10-results_18287.mol2
9.5278
2
BDBM18289
2V10-results_18289.mol2
12.1983
0.80
BDBM18291
2V10-results_18291.mol2
12.7563
16
BDBM18308
2V10-results_18308.mol2
13.1122
1
BDBM18309
2V10-results_18309.mol2
10.6131
3
BDBM18311
2V10-results_18311.mol2
12.4261
2
BDBM18321
2V10-results_18321.mol2
11.1103
1
BDBM18323
2V10-results_18323.mol2
13.5348
0.70
BDBM18338
2V10-results_18338.mol2
12.7463
0.80
BDBM18339
2V10-results_18339.mol2
11.9961
1
BDBM50348999
2V10-results_50348999.mol2
13.9531
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C61 from the 2V10 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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