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Congeneric ligands similar to MGP
Computationally docked structures of congeneric ligands similar to
BDBM50316302
. This Compound is an exact match to PDB HET ID
MGP
in crystal structure
1L8B
, and this crystal structure was used to guide the docking calculations.
Protein
1L8B
Reference
MGP
,
BDBM50316302
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50294220
1L8B-results_50294220.mol2
9.5816
8300;>20000
BDBM50294221
1L8B-results_50294221.mol2
8.6999
4100;12100
1100;3800;1200;2100
BDBM50294222
1L8B-results_50294222.mol2
6.5704
4500;8000;4390
BDBM50316302
1L8B-results_50316302.mol2
7.7170
10
BDBM50316303
1L8B-results_50316303.mol2
9.2722
2900
45;49;70
BDBM50316304
1L8B-results_50316304.mol2
8.2629
20000
7500;2000;1240
BDBM50316305
1L8B-results_50316305.mol2
9.1651
14000
1320;790;460
BDBM50316307
1L8B-results_50316307.mol2
9.6535
49800
1990
BDBM50316315
1L8B-results_50316315.mol2
9.3650
8220;7510
BDBM50316316
1L8B-results_50316316.mol2
9.9682
9050
BDBM50316318
1L8B-results_50316318.mol2
9.8528
15800
BDBM50316320
1L8B-results_50316320.mol2
8.7111
69100
BDBM50386763
1L8B-results_50386763.mol2
11.1223
21100
BDBM50386765
1L8B-results_50386765.mol2
10.0709
48300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MGP from the 1L8B 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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