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BDBM241394 US9409908, 26

SMILES: COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2cc(OC)n3)c1

InChI Key: InChIKey=QUNVBYGAKUPYEF-CLYVBNDRSA-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 = 241394   
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))
BDBM241394
PNG
(US9409908, 26)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2cc(OC)n3)c1
Show InChI InChI=1S/C33H31ClFN5O5/c1-18-5-4-6-27(40-12-11-19(15-29(40)41)30-20(17-36)7-10-24(34)31(30)35)26-13-21(14-28(38-26)44-2)23-9-8-22(37-33(43)45-3)16-25(23)39-32(18)42/h7-10,13-16,18,27H,4-6,11-12H2,1-3H3,(H,37,43)(H,39,42)/t18-,27+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Coagulation factor IX and X


(Homo sapiens (human))
BDBM241394
PNG
(US9409908, 26)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2cc(OC)n3)c1
Show InChI InChI=1S/C33H31ClFN5O5/c1-18-5-4-6-27(40-12-11-19(15-29(40)41)30-20(17-36)7-10-24(34)31(30)35)26-13-21(14-28(38-26)44-2)23-9-8-22(37-33(43)45-3)16-25(23)39-32(18)42/h7-10,13-16,18,27H,4-6,11-12H2,1-3H3,(H,37,43)(H,39,42)/t18-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
0.0900n/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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair