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BDBM336111 4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihydroisoxazole-5-carbonyl)-5-(3-isopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid, TFA salt::US9738655, Example 336

SMILES: CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=PULGOHDYZKUKTQ-MVSFAKPFSA-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 = 336111   
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))
BDBM336111
PNG
(4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihy...)
Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H33ClFN7O5/c1-19(2)32-40-39-29-18-42(15-16-43(29)32)27-8-4-5-23-22(27)13-14-44(31(23)33(45)38-21-11-9-20(10-12-21)35(47)48)34(46)28-17-26(41-49-28)24-6-3-7-25(36)30(24)37/h3-12,19,28,31H,13-18H2,1-2H3,(H,38,45)(H,47,48)/t28-,31+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.40n/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))
BDBM336111
PNG
(4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihy...)
Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H33ClFN7O5/c1-19(2)32-40-39-29-18-42(15-16-43(29)32)27-8-4-5-23-22(27)13-14-44(31(23)33(45)38-21-11-9-20(10-12-21)35(47)48)34(46)28-17-26(41-49-28)24-6-3-7-25(36)30(24)37/h3-12,19,28,31H,13-18H2,1-2H3,(H,38,45)(H,47,48)/t28-,31+/m1/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