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Congeneric ligands similar to 55V
Computationally docked structures of congeneric ligands similar to
BDBM50329608
. This Compound is an exact match to PDB HET ID
55V
in crystal structure
3QLY
, and this crystal structure was used to guide the docking calculations.
Protein
3QLY
Reference
55V
,
BDBM50329608
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18489
3QLY-results_18489.mol2
6.6911
22
BDBM18490
3QLY-results_18490.mol2
7.6444
17
BDBM18491
3QLY-results_18491.mol2
7.3118
36
BDBM18492
3QLY-results_18492.mol2
8.3061
25
BDBM18494
3QLY-results_18494.mol2
7.3909
39
BDBM18496
3QLY-results_18496.mol2
7.7196
30
BDBM25818
3QLY-results_25818.mol2
9.1257
7
BDBM25820
3QLY-results_25820.mol2
9.0144
6
BDBM50298800
3QLY-results_50298800.mol2
8.8173
0.61
BDBM50298801
3QLY-results_50298801.mol2
8.6557
0.55
BDBM50298802
3QLY-results_50298802.mol2
9.0970
10
BDBM50298803
3QLY-results_50298803.mol2
8.5690
27
BDBM50298809
3QLY-results_50298809.mol2
8.6361
6
BDBM50329608
3QLY-results_50329608.mol2
8.5734
11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 55V from the 3QLY 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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