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BDBM50447517 CHEMBL3115894

SMILES: NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1

InChI Key: InChIKey=QFGNPOOZZWIFBN-XMMISQBUSA-N

Data: 3 KI  3 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 = 50447517   
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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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>4.30E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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n/an/a>1.30E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mi...


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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n/an/a 920n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotom...


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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n/an/a>4.40E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mi...


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair