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Congeneric ligands similar to C8M
Computationally docked structures of congeneric ligands similar to
BDBM28432
. This Compound is an exact match to PDB HET ID
C8M
in crystal structure
3DZ4
, and this crystal structure was used to guide the docking calculations.
Protein
3DZ4
Reference
C8M
,
BDBM28432
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM28421
3DZ4-results_28421.mol2
11.8977
7
BDBM28428
3DZ4-results_28428.mol2
11.8563
5
BDBM28429
3DZ4-results_28429.mol2
10.1909
15
BDBM28432
3DZ4-results_28432.mol2
11.2629
400
BDBM28433
3DZ4-results_28433.mol2
11.0657
4000
BDBM28435
3DZ4-results_28435.mol2
10.6276
7000
BDBM28436
3DZ4-results_28436.mol2
10.1427
170
BDBM28437
3DZ4-results_28437.mol2
8.6761
1500
BDBM28438
3DZ4-results_28438.mol2
9.8768
31000
BDBM28443
3DZ4-results_28443.mol2
10.7807
88000
BDBM28448
3DZ4-results_28448.mol2
12.3144
70000
BDBM28449
3DZ4-results_28449.mol2
12.2269
420000
BDBM28452
3DZ4-results_28452.mol2
9.4262
600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C8M from the 3DZ4 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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