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BDBM335799 4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazole- 4-carbonyl)-5-(4- (dimethylamino)piperidin-1- yl)-1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, bis-TFA salt::US9738655, Example 53

SMILES: CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=TUTDFHYFDVWALK-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 335799   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM335799
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazole- 4...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN6O4/c1-39(2)23-13-16-40(17-14-23)28-7-3-5-25-24(28)15-18-42(31(25)32(43)38-22-11-9-21(10-12-22)34(45)46)33(44)27-19-41(20-37-27)29-8-4-6-26(35)30(29)36/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,38,43)(H,45,46)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...


US Patent US9738655 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335799
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazole- 4...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN6O4/c1-39(2)23-13-16-40(17-14-23)28-7-3-5-25-24(28)15-18-42(31(25)32(43)38-22-11-9-21(10-12-22)34(45)46)33(44)27-19-41(20-37-27)29-8-4-6-26(35)30(29)36/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,38,43)(H,45,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9738655 (2017)

More data for this
Ligand-Target Pair