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BDBM50068982 CHEMBL3403479

SMILES: CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O

InChI Key: InChIKey=KAQSSNYVMPKBOO-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50068982   
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 VII


(Homo sapiens (human))
BDBM50068982
PNG
(CHEMBL3403479)
Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O
Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)
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Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate


Bioorg Med Chem Lett 25: 2169-73 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Homo sapiens (human))
BDBM50068982
PNG
(CHEMBL3403479)
Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O
Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)
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Article
PubMed
1.05E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)


Bioorg Med Chem Lett 25: 2169-73 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50068982
PNG
(CHEMBL3403479)
Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O
Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)
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Article
PubMed
1.19E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of factor 2a (unknown origin)


Bioorg Med Chem Lett 25: 2169-73 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068982
PNG
(CHEMBL3403479)
Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O
Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)
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Article
PubMed
2.33E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 25: 2169-73 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP
More data for this
Ligand-Target Pair