Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to B18
Computationally docked structures of congeneric ligands similar to
BDBM30264
. This Compound is an exact match to PDB HET ID
B18
in crystal structure
2PZY
, and this crystal structure was used to guide the docking calculations.
Protein
2PZY
Reference
B18
,
BDBM30264
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM30259
2PZY-results_30259.mol2
7.8960
83
BDBM30262
2PZY-results_30262.mol2
9.3441
72
BDBM30264
2PZY-results_30264.mol2
10.7024
34
BDBM30265
2PZY-results_30265.mol2
10.6400
17
BDBM30266
2PZY-results_30266.mol2
11.0874
35
BDBM30267
2PZY-results_30267.mol2
9.7598
124
BDBM30268
2PZY-results_30268.mol2
9.7950
21
BDBM30269
2PZY-results_30269.mol2
9.4138
31
BDBM30270
2PZY-results_30270.mol2
10.1431
45
BDBM30271
2PZY-results_30271.mol2
8.8414
44
BDBM30272
2PZY-results_30272.mol2
8.7397
250
BDBM30273
2PZY-results_30273.mol2
11.0273
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B18 from the 2PZY 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