BDBM335990 4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- carbonyl)-5-(4- methylpiperazin-1-yl)- 1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, 2 TFA salt::US9738655, Example 216::US9738655, Example 217

SMILES: CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=DXPRVTLHVRYGPT-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 = 335990   

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))	BDBM335990 (4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...) Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O |c:24| Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.360	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))	BDBM335990 (4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...) Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O |c:24| Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.12	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))	BDBM335990 (4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...) Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O |c:24| Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)	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))	BDBM335990 (4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...) Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O |c:24| Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	15.2	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