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BDBM241478 US9409908, 110

SMILES: COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3cc(Cl)ccc3C)c3cc-2ccn3)c1

InChI Key: InChIKey=KMNWQMKSCBCXNX-OLILMLBXSA-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 = 241478   
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
Coagulation factor IX and X


(Homo sapiens (human))
BDBM241478
PNG
(US9409908, 110)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3cc(Cl)ccc3C)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H33ClN4O4/c1-19-7-8-23(33)17-26(19)22-12-14-37(30(38)16-22)29-6-4-5-20(2)31(39)36-27-18-24(35-32(40)41-3)9-10-25(27)21-11-13-34-28(29)15-21/h7-11,13,15-18,20,29H,4-6,12,14H2,1-3H3,(H,35,40)(H,36,39)/t20-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
0.620n/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
Plasma kallikrein


(Homo sapiens (Human))
BDBM241478
PNG
(US9409908, 110)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3cc(Cl)ccc3C)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H33ClN4O4/c1-19-7-8-23(33)17-26(19)22-12-14-37(30(38)16-22)29-6-4-5-20(2)31(39)36-27-18-24(35-32(40)41-3)9-10-25(27)21-11-13-34-28(29)15-21/h7-11,13,15-18,20,29H,4-6,12,14H2,1-3H3,(H,35,40)(H,36,39)/t20-,29+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
3.91 -11.9n/an/an/an/an/an/a37



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