Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 73V
Computationally docked structures of congeneric ligands similar to
BDBM16504
. This Compound is an exact match to PDB HET ID
73V
in crystal structure
2DC6
, and this crystal structure was used to guide the docking calculations.
Protein
2DC6
Reference
73V
,
BDBM16504
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16499
2DC6-results_16499.mol2
3.5900
23
BDBM16500
2DC6-results_16500.mol2
5.5821
24
BDBM16501
2DC6-results_16501.mol2
4.5599
410
BDBM16502
2DC6-results_16502.mol2
5.6762
29
BDBM16503
2DC6-results_16503.mol2
4.6117
68000
BDBM16504
2DC6-results_16504.mol2
4.9970
9100
BDBM16505
2DC6-results_16505.mol2
5.5342
46000
BDBM16506
2DC6-results_16506.mol2
2.8427
15300
BDBM16508
2DC6-results_16508.mol2
5.1646
120
BDBM16509
2DC6-results_16509.mol2
4.4916
38
BDBM16510
2DC6-results_16510.mol2
7.4261
40
BDBM50042402
2DC6-results_50042402.mol2
4.5181
4000
BDBM50042424
2DC6-results_50042424.mol2
6.6098
20000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 73V from the 2DC6 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