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Congeneric ligands similar to 5P3
Computationally docked structures of congeneric ligands similar to
BDBM50330427
. This Compound is an exact match to PDB HET ID
5P3
in crystal structure
3NTY
, and this crystal structure was used to guide the docking calculations.
Protein
3NTY
Reference
5P3
,
BDBM50330427
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26269
3NTY-results_26269.mol2
5.8318
6;7
6
BDBM50219490
3NTY-results_50219490.mol2
8.8977
4
460
BDBM50240769
3NTY-results_50240769.mol2
7.7240
140
BDBM50330424
3NTY-results_50330424.mol2
2.8611
29
BDBM50330426
3NTY-results_50330426.mol2
8.4486
1
300
BDBM50330427
3NTY-results_50330427.mol2
8.7511
0.86;2;1;70;0.85;5
100
BDBM50330428
3NTY-results_50330428.mol2
10.1181
1
BDBM50330429
3NTY-results_50330429.mol2
6.7393
3
BDBM50330430
3NTY-results_50330430.mol2
4.4364
340
BDBM50330431
3NTY-results_50330431.mol2
3.3352
2
BDBM50330432
3NTY-results_50330432.mol2
1.2315
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5P3 from the 3NTY 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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