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Congeneric ligands similar to MKR
Computationally docked structures of congeneric ligands similar to
BDBM24104
. This Compound is an exact match to PDB HET ID
MKR
in crystal structure
2Q2Y
, and this crystal structure was used to guide the docking calculations.
Protein
2Q2Y
Reference
MKR
,
BDBM24104
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24104
2Q2Y-results_24104.mol2
9.0408
2
BDBM50220957
2Q2Y-results_50220957.mol2
9.6979
2
BDBM50220958
2Q2Y-results_50220958.mol2
10.3091
0.50
BDBM50220960
2Q2Y-results_50220960.mol2
9.0206
2
BDBM50220961
2Q2Y-results_50220961.mol2
9.2289
5
BDBM50220962
2Q2Y-results_50220962.mol2
9.2342
4
BDBM50220963
2Q2Y-results_50220963.mol2
9.3076
2
BDBM50220964
2Q2Y-results_50220964.mol2
11.2258
0.90
BDBM50220965
2Q2Y-results_50220965.mol2
8.2369
800
BDBM50220966
2Q2Y-results_50220966.mol2
9.1035
0.40
BDBM50220967
2Q2Y-results_50220967.mol2
9.1208
1
BDBM50220968
2Q2Y-results_50220968.mol2
8.5491
155
BDBM50220969
2Q2Y-results_50220969.mol2
9.0694
1
BDBM50220970
2Q2Y-results_50220970.mol2
9.4562
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MKR from the 2Q2Y 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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