Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to AL4
Computationally docked structures of congeneric ligands similar to
BDBM11934
. This Compound is an exact match to PDB HET ID
AL4
in crystal structure
1BNQ
, and this crystal structure was used to guide the docking calculations.
Protein
1BNQ
Reference
AL4
,
BDBM11934
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10885
1BNQ-results_10885.mol2
6.4239
3;0.31;0.13
3
0.13;0.09
BDBM11392
1BNQ-results_11392.mol2
5.7458
1
BDBM11932
1BNQ-results_11932.mol2
4.0755
0.20
BDBM11934
1BNQ-results_11934.mol2
6.1398
0.32
BDBM11935
1BNQ-results_11935.mol2
4.3843
0.10
BDBM11936
1BNQ-results_11936.mol2
5.3510
0.10
BDBM11937
1BNQ-results_11937.mol2
4.7646
2
BDBM13056
1BNQ-results_13056.mol2
5.8201
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL4 from the 1BNQ 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON