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BDBM335975 4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- carbonyl)-5-(4-(pyrrolidin- 1-yl)piperidin-1-yl)- 1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, 2 TFA salt::US9738655, Example 203::US9738655, Example 204

SMILES: OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1

InChI Key: InChIKey=OCAQZKQTRAMKPI-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 335975   
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))
BDBM335975
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(H,38,43)(H,45,46)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.29n/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))
BDBM335975
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(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
Coagulation factor XI


(Homo sapiens (Human))
BDBM335975
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(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
Plasma kallikrein


(Homo sapiens (Human))
BDBM335975
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(H,38,43)(H,45,46)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
11n/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