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Congeneric ligands similar to JAR
Computationally docked structures of congeneric ligands similar to
BDBM50300101
. This Compound is an exact match to PDB HET ID
JAR
in crystal structure
3JSW
, and this crystal structure was used to guide the docking calculations.
Protein
3JSW
Reference
JAR
,
BDBM50300101
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50300099
3JSW-results_50300099.mol2
7.3553
2;0.80
BDBM50300100
3JSW-results_50300100.mol2
9.4290
150
BDBM50300101
3JSW-results_50300101.mol2
9.0580
66
BDBM50300102
3JSW-results_50300102.mol2
9.4026
63
BDBM50300103
3JSW-results_50300103.mol2
9.9790
40
BDBM50300104
3JSW-results_50300104.mol2
9.4193
200
BDBM50300105
3JSW-results_50300105.mol2
9.2904
29
BDBM50300106
3JSW-results_50300106.mol2
9.4581
16
BDBM50300107
3JSW-results_50300107.mol2
9.4332
11
BDBM50300108
3JSW-results_50300108.mol2
9.2555
15
BDBM50300109
3JSW-results_50300109.mol2
9.8228
11
BDBM50300110
3JSW-results_50300110.mol2
9.7996
11
BDBM50300111
3JSW-results_50300111.mol2
9.5203
12
BDBM50300112
3JSW-results_50300112.mol2
8.6823
2
BDBM50300113
3JSW-results_50300113.mol2
9.4240
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JAR from the 3JSW 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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