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BDBM335870 (S)-N-(4-Carbamoylphenyl)-2-(1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl)-5-(4-(dimethylamino)piperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, bis-TFA salt::US9738655, Example 101

SMILES: CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(N)=O

InChI Key: InChIKey=NMESXYFWTSUGKH-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 = 335870   
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))
BDBM335870
PNG
((S)-N-(4-Carbamoylphenyl)-2-(1-(3-chloro-2-fluorop...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H34ClFN8O3/c1-40(2)22-13-16-41(17-14-22)27-7-3-5-24-23(27)15-18-42(30(24)32(45)37-21-11-9-20(10-12-21)31(36)44)33(46)26-19-43(39-38-26)28-8-4-6-25(34)29(28)35/h3-12,19,22,30H,13-18H2,1-2H3,(H2,36,44)(H,37,45)/t30-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.75n/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))
BDBM335870
PNG
((S)-N-(4-Carbamoylphenyl)-2-(1-(3-chloro-2-fluorop...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H34ClFN8O3/c1-40(2)22-13-16-41(17-14-22)27-7-3-5-24-23(27)15-18-42(30(24)32(45)37-21-11-9-20(10-12-21)31(36)44)33(46)26-19-43(39-38-26)28-8-4-6-25(34)29(28)35/h3-12,19,22,30H,13-18H2,1-2H3,(H2,36,44)(H,37,45)/t30-/m0/s1
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