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BDBM335977 4-(2-(3-(3-chloro-2,6- difluorophenyl)-4,5- dihydroisoxazole-5- carbonyl)-5-(4- methylpiperazin-1-yl)- 1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, 2 TFA salt::US9738655, Example 205

SMILES: CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1c(F)ccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=SMIFYFPYEXCOIX-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 = 335977   
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))
BDBM335977
PNG
(4-(2-(3-(3-chloro-2,6- difluorophenyl)-4,5- dihydr...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1c(F)ccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H30ClF2N5O5/c1-38-13-15-39(16-14-38)25-4-2-3-21-20(25)11-12-40(29(21)30(41)36-19-7-5-18(6-8-19)32(43)44)31(42)26-17-24(37-45-26)27-23(34)10-9-22(33)28(27)35/h2-10,26,29H,11-17H2,1H3,(H,36,41)(H,43,44)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.640n/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))
BDBM335977
PNG
(4-(2-(3-(3-chloro-2,6- difluorophenyl)-4,5- dihydr...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1c(F)ccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H30ClF2N5O5/c1-38-13-15-39(16-14-38)25-4-2-3-21-20(25)11-12-40(29(21)30(41)36-19-7-5-18(6-8-19)32(43)44)31(42)26-17-24(37-45-26)27-23(34)10-9-22(33)28(27)35/h2-10,26,29H,11-17H2,1H3,(H,36,41)(H,43,44)
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