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Congeneric ligands similar to FEP
Computationally docked structures of congeneric ligands similar to
BDBM50107743
. This Compound is an exact match to PDB HET ID
FEP
in crystal structure
1KAV
, and this crystal structure was used to guide the docking calculations.
Protein
1KAV
Reference
FEP
,
BDBM50107743
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50075304
1KAV-results_50075304.mol2
2.1841
449900
BDBM50075305
1KAV-results_50075305.mol2
10.4103
128300
BDBM50075308
1KAV-results_50075308.mol2
1.1154
778900
BDBM50075313
1KAV-results_50075313.mol2
9.9310
77500
BDBM50107743
1KAV-results_50107743.mol2
11.8975
4400
BDBM50142308
1KAV-results_50142308.mol2
10.2799
390;3800
BDBM50142309
1KAV-results_50142309.mol2
12.7751
800;6630
BDBM50142311
1KAV-results_50142311.mol2
13.7746
580;60
BDBM50142313
1KAV-results_50142313.mol2
15.0945
110;1650
BDBM50142314
1KAV-results_50142314.mol2
11.4630
16000;2000
BDBM50224551
1KAV-results_50224551.mol2
2.1979
1200
BDBM50379185
1KAV-results_50379185.mol2
10.9761
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FEP from the 1KAV 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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