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Congeneric ligands similar to 901
Computationally docked structures of congeneric ligands similar to
BDBM15819
. This Compound is an exact match to PDB HET ID
901
in crystal structure
1NZ7
, and this crystal structure was used to guide the docking calculations.
Protein
1NZ7
Reference
901
,
BDBM15819
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13971
1NZ7-results_13971.mol2
15.8310
1200
BDBM15809
1NZ7-results_15809.mol2
15.6382
2500
BDBM15810
1NZ7-results_15810.mol2
18.0372
3400
BDBM15811
1NZ7-results_15811.mol2
19.1390
1300
BDBM15812
1NZ7-results_15812.mol2
19.4611
140;126
BDBM15813
1NZ7-results_15813.mol2
22.7303
250
BDBM15814
1NZ7-results_15814.mol2
19.2496
430
BDBM15815
1NZ7-results_15815.mol2
19.9276
330;200
BDBM15816
1NZ7-results_15816.mol2
20.9951
710;1000
BDBM15817
1NZ7-results_15817.mol2
19.9748
120;100
BDBM15818
1NZ7-results_15818.mol2
18.5376
130;126
BDBM15819
1NZ7-results_15819.mol2
20.2074
76;77;63
BDBM15820
1NZ7-results_15820.mol2
19.3611
470;398
BDBM15821
1NZ7-results_15821.mol2
18.6667
540
BDBM15822
1NZ7-results_15822.mol2
18.6405
1700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 901 from the 1NZ7 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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