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Compile Data Set for Download or QSAR

Found 8 hits of ic50 data for polymerid = 8889,8891,50001840   
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 epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50535485
PNG
(CHEMBL4594145)
Show SMILES CC1(O)CC(c2c(O1)c1ccccc1oc2=O)/C1=C/C=C\C=C/C=C\1 |c:22,24,26,t:20|
Show InChI InChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+
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n/an/a 4.5n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50343352
PNG
(2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...)
Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
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n/an/a 8.80n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Bos taurus)
BDBM50166637
PNG
(2'-Biphenyl-4-yl-4-hydroxy-3',4'-dihydro-2'H-[3,4'...)
Show SMILES Oc1c(C2CC(Oc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12
Show InChI InChI=1S/C30H22O4/c31-29-23-11-5-7-13-26(23)34-30(32)28(29)24-18-27(33-25-12-6-4-10-22(24)25)21-16-14-20(15-17-21)19-8-2-1-3-9-19/h1-17,24,27,31H,18H2
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n/an/a 40n/an/an/an/an/an/a



Tunghai University

Curated by ChEMBL


Assay Description
Inhibitory concentration against beef liver Vitamin K epoxide reductase (vitamin K 2,3-epoxide reductase)


Bioorg Med Chem Lett 15: 2665-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.005
BindingDB Entry DOI: 10.7270/Q2K073S3
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50535487
PNG
(CHEMBL4530669)
Show SMILES C[C@]1(O)C[C@H](/C2=C/C=C\C=C/C=C\2)[C@]2(COc3ccccc3C2=O)n2n1c(=O)n(-c1ccccc1)c2=O |r,c:7,9,11,t:5|
Show InChI InChI=1S/C29H25N3O5/c1-28(36)18-23(20-12-6-3-2-4-7-13-20)29(19-37-24-17-11-10-16-22(24)25(29)33)32-27(35)30(26(34)31(28)32)21-14-8-5-9-15-21/h2-17,23,36H,18-19H2,1H3/b3-2-,4-2-,6-3-,7-4-,12-6-,13-7-,20-12+,20-13+/t23-,28+,29+/m1/s1
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n/an/a 58n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50535484
PNG
(CHEMBL4517532)
Show SMILES CC(=O)CC(C1CCCCCCC1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C21H26O4/c1-14(22)13-17(15-9-5-3-2-4-6-10-15)19-20(23)16-11-7-8-12-18(16)25-21(19)24/h7-8,11-12,15,17,23H,2-6,9-10,13H2,1H3
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n/an/a 59n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50535488
PNG
(CHEMBL4443961)
Show SMILES CC(=O)CC(C1CCCCC1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H22O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h5-6,9-10,13,15,21H,2-4,7-8,11H2,1H3
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n/an/a 90n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Bos taurus)
BDBM50166638
PNG
(13-(4-phenylphenyl)-4,12,14-trioxapentacyclo[11.7....)
Show SMILES O=c1oc2ccccc2c2OC3(CC(c4ccccc4O3)c12)c1ccc(cc1)-c1ccccc1 |THB:1:21:12:20.14.19,15:14:21.9.10:12,8:9:12:20.14.19|
Show InChI InChI=1S/C30H20O4/c31-29-27-24-18-30(33-26-13-7-4-10-22(24)26,34-28(27)23-11-5-6-12-25(23)32-29)21-16-14-20(15-17-21)19-8-2-1-3-9-19/h1-17,24H,18H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tunghai University

Curated by ChEMBL


Assay Description
Inhibitory concentration against beef liver Vitamin K epoxide reductase (vitamin K 2,3-epoxide reductase)


Bioorg Med Chem Lett 15: 2665-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.005
BindingDB Entry DOI: 10.7270/Q2K073S3
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1


(Homo sapiens (Human))
BDBM50535486
PNG
(CHEMBL4463800)
Show SMILES CC(=O)CC(c1c(O)c2ccccc2oc1=O)/C1=C/C=C(\C=C/C=C\1)/C(O)=O |c:21,23,25,t:19|
Show InChI InChI=1S/C22H18O6/c1-13(23)12-17(14-6-2-3-7-15(11-10-14)21(25)26)19-20(24)16-8-4-5-9-18(16)28-22(19)27/h2-11,17,24H,12H2,1H3,(H,25,26)/b3-2-,6-2-,7-3-,11-10-,14-6+,14-10+,15-7+,15-11+
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n/an/a 1.93E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA


Bioorg Med Chem Lett 29: 1954-1956 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.039
BindingDB Entry DOI: 10.7270/Q2TQ652J
More data for this
Ligand-Target Pair