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Congeneric ligands similar to JPA
Computationally docked structures of congeneric ligands similar to
BDBM25414
. This Compound is an exact match to PDB HET ID
JPA
in crystal structure
2FOI
, and this crystal structure was used to guide the docking calculations.
Protein
2FOI
Reference
JPA
,
BDBM25414
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM25401
2FOI-results_25401.mol2
2.4805
200
BDBM25402
2FOI-results_25402.mol2
4.4491
140
BDBM25403
2FOI-results_25403.mol2
2.3483
49
BDBM25407
2FOI-results_25407.mol2
3.2716
110
BDBM25408
2FOI-results_25408.mol2
4.0654
210
BDBM25409
2FOI-results_25409.mol2
4.9208
480
BDBM25410
2FOI-results_25410.mol2
4.4075
180
BDBM25414
2FOI-results_25414.mol2
5.3176
440
BDBM25417
2FOI-results_25417.mol2
4.3843
190
BDBM25419
2FOI-results_25419.mol2
4.7559
71
BDBM25423
2FOI-results_25423.mol2
3.9952
33000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JPA from the 2FOI 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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