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Congeneric ligands similar to AL6
Computationally docked structures of congeneric ligands similar to
BDBM11938
. This Compound is an exact match to PDB HET ID
AL6
in crystal structure
1BN3
, and this crystal structure was used to guide the docking calculations.
Protein
1BN3
Reference
AL6
,
BDBM11938
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11390
1BN3-results_11390.mol2
7.9818
1
BDBM11391
1BN3-results_11391.mol2
7.7759
1
BDBM11393
1BN3-results_11393.mol2
6.9573
0.34
0.91
BDBM11394
1BN3-results_11394.mol2
5.9825
0.32
0.82
BDBM11395
1BN3-results_11395.mol2
6.3434
0.25
0.96
BDBM11396
1BN3-results_11396.mol2
6.2725
0.52
2
BDBM11403
1BN3-results_11403.mol2
6.6401
0.24
BDBM11408
1BN3-results_11408.mol2
8.4330
0.10
2
BDBM11421
1BN3-results_11421.mol2
6.6099
0.11
1
BDBM11422
1BN3-results_11422.mol2
7.3239
0.08
1
BDBM11423
1BN3-results_11423.mol2
7.7123
0.12
2
BDBM11425
1BN3-results_11425.mol2
7.0546
0.16
0.60
BDBM11935
1BN3-results_11935.mol2
5.4479
0.10
BDBM11938
1BN3-results_11938.mol2
5.7888
0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL6 from the 1BN3 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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