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)	Ligand	Target/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	pH	Temp °C
Plasma kallikrein (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	36.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	75.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM336056 (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 |c:25| 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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	283	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2BG2R3R
					More data for this Ligand-Target Pair