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BDBM336056 4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroisoxazole-5-carbonyl)-5- (4-methyl-3-oxopiperazin-1-yl)- 1,2,3,4-tetrahydroisoquinoline-1- carboxamido)benzoic acid, TFA salt::US9738655, Example 280::US9738655, Example 281::US9738655, Example 282::US9738655, Example 283

SMILES: CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=SRDPHAPHNIXEMB-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 336056   
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))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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US Patent
1.87n/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))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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<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
Coagulation factor XI


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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8.27n/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
Coagulation factor XI


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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12.8n/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
Coagulation factor XI


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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36.5n/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
Plasma kallikrein


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
PDB

UniProtKB/SwissProt

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UniChem
US Patent
75.3n/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
Plasma kallikrein


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
79n/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
Plasma kallikrein


(Homo sapiens (Human))
BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
283n/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