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BDBM336064 (S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3-triazole- 4-carbonyl)-5-(4-methyl-3- oxopiperizin-1-yl)-1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, TFA salt::US9738655, Example 287

SMILES: CN1CCN(CC1=O)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=ZHBIFHSCHDUCTJ-NDEPHWFRSA-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 = 336064   
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))
BDBM336064
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3-tr...)
Show SMILES CN1CCN(CC1=O)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27ClFN7O5/c1-37-14-15-38(17-26(37)41)24-6-2-4-21-20(24)12-13-39(28(21)29(42)34-19-10-8-18(9-11-19)31(44)45)30(43)23-16-40(36-35-23)25-7-3-5-22(32)27(25)33/h2-11,16,28H,12-15,17H2,1H3,(H,34,42)(H,44,45)/t28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.82n/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))
BDBM336064
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3-tr...)
Show SMILES CN1CCN(CC1=O)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27ClFN7O5/c1-37-14-15-38(17-26(37)41)24-6-2-4-21-20(24)12-13-39(28(21)29(42)34-19-10-8-18(9-11-19)31(44)45)30(43)23-16-40(36-35-23)25-7-3-5-22(32)27(25)33/h2-11,16,28H,12-15,17H2,1H3,(H,34,42)(H,44,45)/t28-/m0/s1
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