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BDBM246234 US10183932, Example 139::US9434690, 139::US9822102, Example 139

SMILES: CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1

InChI Key: InChIKey=GNLXHDHFJKLSJD-UHFFFAOYNA-N

Data: 6 IC50

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 6 hits for monomerid = 246234   
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 XI


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
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PC cid
PC sid
UniChem
US Patent
n/an/a 2.5n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 9.40n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 9.40n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
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n/an/a 9.40n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
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PC sid
UniChem
Article
US Patent
n/an/a 2.5n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246234
PNG
(US10183932, Example 139 | US9434690, 139 | US98221...)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.5n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair