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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 533
BDBM183028

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM183028
PNG
(US9150544, 62)
Show SMILES CN(C)c1ccc(cn1)S(=O)(=O)N[C@H]1CCN([C@H](Cc2cc3ccnc(N)c3cc2Cl)C(O)=O)C1=O |r|
Show InChI InChI=1S/C23H25ClN6O5S/c1-29(2)20-4-3-15(12-27-20)36(34,35)28-18-6-8-30(22(18)31)19(23(32)33)10-14-9-13-5-7-26-21(25)16(13)11-17(14)24/h3-5,7,9,11-12,18-19,28H,6,8,10H2,1-2H3,(H2,25,26)(H,32,33)/t18-,19+/m0/s1
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PC sid
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Similars

US Patent
n/an/a 16n/an/an/an/a7.0n/a



Sanofi

US Patent


Assay Description
The compounds according to the invention are tested in a range of concentrations (10pM to 10 µM final) in assay buffer (50 mM TRIS, 100 mM NaCl, 0.1 ...


US Patent US9150544 (2015)


BindingDB Entry DOI: 10.7270/Q27S7MKF
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM183028
PNG
(US9150544, 62)
Show SMILES CN(C)c1ccc(cn1)S(=O)(=O)N[C@H]1CCN([C@H](Cc2cc3ccnc(N)c3cc2Cl)C(O)=O)C1=O |r|
Show InChI InChI=1S/C23H25ClN6O5S/c1-29(2)20-4-3-15(12-27-20)36(34,35)28-18-6-8-30(22(18)31)19(23(32)33)10-14-9-13-5-7-26-21(25)16(13)11-17(14)24/h3-5,7,9,11-12,18-19,28H,6,8,10H2,1-2H3,(H2,25,26)(H,32,33)/t18-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 92n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
The compounds according to the invention are tested in a range of concentrations (4.9 nM to 5 µM final) and deposited in a proportion of 25 µl per we...


US Patent US9150544 (2015)


BindingDB Entry DOI: 10.7270/Q27S7MKF
More data for this
Ligand-Target Pair