Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to N22
Computationally docked structures of congeneric ligands similar to
BDBM26519
. This Compound is an exact match to PDB HET ID
N22
in crystal structure
3CSE
, and this crystal structure was used to guide the docking calculations.
Protein
3CSE
Reference
N22
,
BDBM26519
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18490
3CSE-results_18490.mol2
7.6024
17
BDBM18492
3CSE-results_18492.mol2
8.3234
25
BDBM18494
3CSE-results_18494.mol2
7.0958
39
BDBM25818
3CSE-results_25818.mol2
10.3743
7
BDBM25819
3CSE-results_25819.mol2
11.0036
7
BDBM25820
3CSE-results_25820.mol2
10.3850
6
BDBM26517
3CSE-results_26517.mol2
6.3688
21
BDBM26518
3CSE-results_26518.mol2
7.4318
32
BDBM26519
3CSE-results_26519.mol2
8.3188
8
BDBM50298801
3CSE-results_50298801.mol2
9.3759
0.55
BDBM50298802
3CSE-results_50298802.mol2
9.1417
10
BDBM50298803
3CSE-results_50298803.mol2
7.3755
27
BDBM50329608
3CSE-results_50329608.mol2
8.8375
11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N22 from the 3CSE 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON