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BDBM50447518 CHEMBL3115892

SMILES: NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1

InChI Key: InChIKey=XYIZTXDBTWCXGG-GGAORHGYSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50447518   
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))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/m1/s1
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PC cid
PC sid
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900n/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))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/m1/s1
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n/an/a 3.10E+3n/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))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/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