BindingDB logo
myBDB logout

BDBM246296 US10183932, Example 202::US9434690, 202::US9822102, Example 202

SMILES: OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1

InChI Key: InChIKey=KBFYCDAOFYYRQQ-YAYJWJRJNA-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 = 246296   
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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.90n/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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 82n/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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 82n/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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 82n/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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.90n/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))
BDBM246296
PNG
(US10183932, Example 202 | US9434690, 202 | US98221...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.90n/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