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Congeneric ligands similar to CP6
Computationally docked structures of congeneric ligands similar to
BDBM18512
. This Compound is an exact match to PDB HET ID
CP6
in crystal structure
1J3J
, and this crystal structure was used to guide the docking calculations.
Protein
1J3J
Reference
CP6
,
BDBM18512
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18512
1J3J-results_18512.mol2
5.4908
30900;41700;>100000;80;73500;58;26;2480
BDBM18775
1J3J-results_18775.mol2
4.8911
0.84
60100
BDBM18779
1J3J-results_18779.mol2
7.2161
0.40;11;7;88;284
12700
BDBM18781
1J3J-results_18781.mol2
5.6200
44;0.30;32;0.84
25000
BDBM18783
1J3J-results_18783.mol2
5.5536
13;53;41;1;0.79
17400
BDBM18785
1J3J-results_18785.mol2
4.5000
3;2;14;7;10;83
4800
BDBM18788
1J3J-results_18788.mol2
5.4000
5;9;25;32;100
3300
BDBM18789
1J3J-results_18789.mol2
4.0586
37;11;26;110
30800
BDBM50110765
1J3J-results_50110765.mol2
5.1980
1141;1173;13;0.92
22500
BDBM50138958
1J3J-results_50138958.mol2
7.3217
85;121;549;59
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 1J3J 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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