BDBM335812 (S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triazole-4-carbonyl)-5-(3- isopropyl-5,6-dihydro- [1,2,4]triazolo[4,3-a]pyrazin- 7(8H)-yl)-1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, TFA salt::US9738655, Example 66

SMILES: CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O

InChI Key: InChIKey=NNFFYYPCMGFLPV-PMERELPUSA-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 = 335812   

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))	BDBM335812 ((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- t...) Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)/t30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.57	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))	BDBM335812 ((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- t...) Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)/t30-/m0/s1	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