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Congeneric ligands similar to K01
Computationally docked structures of congeneric ligands similar to
BDBM24152
. This Compound is an exact match to PDB HET ID
K01
in crystal structure
2PG2
, and this crystal structure was used to guide the docking calculations.
Protein
2PG2
Reference
K01
,
BDBM24152
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24151
2PG2-results_24151.mol2
4.1044
9900
BDBM24152
2PG2-results_24152.mol2
4.4889
1700
BDBM24153
2PG2-results_24153.mol2
5.6768
4100
BDBM24163
2PG2-results_24163.mol2
4.1138
6000
BDBM24164
2PG2-results_24164.mol2
4.6322
3900
BDBM24165
2PG2-results_24165.mol2
5.2935
2800
BDBM24167
2PG2-results_24167.mol2
5.4130
27000
BDBM24169
2PG2-results_24169.mol2
4.6264
7500
BDBM24170
2PG2-results_24170.mol2
4.6517
480
BDBM24171
2PG2-results_24171.mol2
5.5558
5900
BDBM24174
2PG2-results_24174.mol2
4.7416
3100
BDBM24175
2PG2-results_24175.mol2
5.7232
12000
BDBM24176
2PG2-results_24176.mol2
4.4989
7400
BDBM24177
2PG2-results_24177.mol2
5.0320
69000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K01 from the 2PG2 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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