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Congeneric ligands similar to MR9
Computationally docked structures of congeneric ligands similar to
BDBM14983
. This Compound is an exact match to PDB HET ID
MR9
in crystal structure
2P4I
, and this crystal structure was used to guide the docking calculations.
Protein
2P4I
Reference
MR9
,
BDBM14983
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14948
2P4I-results_14948.mol2
9.7239
<1;1
BDBM14977
2P4I-results_14977.mol2
9.1258
153
BDBM14978
2P4I-results_14978.mol2
8.0929
2700
BDBM14980
2P4I-results_14980.mol2
12.3290
366
BDBM14982
2P4I-results_14982.mol2
11.9520
399
BDBM14983
2P4I-results_14983.mol2
12.5646
10
BDBM14989
2P4I-results_14989.mol2
12.7185
99
BDBM14990
2P4I-results_14990.mol2
12.8034
62
BDBM14991
2P4I-results_14991.mol2
13.0830
30
BDBM14992
2P4I-results_14992.mol2
13.3600
39
BDBM14993
2P4I-results_14993.mol2
13.0398
388
BDBM14994
2P4I-results_14994.mol2
12.7307
40
BDBM14995
2P4I-results_14995.mol2
12.1757
4
BDBM14998
2P4I-results_14998.mol2
15.0752
59
BDBM50207847
2P4I-results_50207847.mol2
1.6108
13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MR9 from the 2P4I 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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