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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Vitamin k epoxide reductase complex subunit 1 isoform 1' AND taxid = 9913   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015554
PNG
(7a-Hydroxymethyl-1a-(3,7,11,15-tetramethyl-hexadec...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(CO)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H46O4/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,22-24,32H,8-16,20-21H2,1-5H3/b25-19+
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8.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50018515
PNG
(2-Fluoromethyl-2-hydroxy-3-methyl-3-(3,7,11,15-tet...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1(C)C(=O)c2ccccc2C(=O)C1(O)CF
Show InChI InChI=1S/C32H49FO3/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)20-21-31(6)29(34)27-18-7-8-19-28(27)30(35)32(31,36)22-33/h7-8,18-20,23-25,36H,9-17,21-22H2,1-6H3/b26-20+
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PubMed
1.60E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound for vitamin K epoxide reductase


J Med Chem 32: 2138-41 (1989)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015552
PNG
(7a-Fluoromethyl-1a-(3,7,11,15-tetramethyl-hexadec-...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(CF)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H45FO3/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,22-24H,8-16,20-21H2,1-5H3/b25-19+
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1.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015556
PNG
(2,7-Dioxo-1a-(3,7,11,15-tetramethyl-hexadec-2-enyl...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C=O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H44O4/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+
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2.60E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015559
PNG
(1a-(1-Hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C(O)C12OC1(C)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H46O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-27(32)31-29(34)26-19-8-7-18-25(26)28(33)30(31,6)35-31/h7-8,18-23,27,32H,9-17H2,1-6H3/b24-20+
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4.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015555
PNG
(7a-Difluoromethyl-1a-(3,7,11,15-tetramethyl-hexade...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C(F)F)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H44F2O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-30-27(34)25-17-6-7-18-26(25)28(35)31(30,36-30)29(32)33/h6-7,17-19,21-23,29H,8-16,20H2,1-5H3/b24-19+
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6.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015557
PNG
(1a-(1-Hydroxy-3,7,11,15-tetramethyl-hexadecyl)-7a-...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)C12OC1(C)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H48O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-27(32)31-29(34)26-19-8-7-18-25(26)28(33)30(31,6)35-31/h7-8,18-19,21-24,27,32H,9-17,20H2,1-6H3
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6.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015553
PNG
(7a-Chloromethyl-1a-(3,7,11,15-tetramethyl-hexadec-...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(CCl)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H45ClO3/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-30-28(33)26-17-6-7-18-27(26)29(34)31(30,21-32)35-30/h6-7,17-19,22-24H,8-16,20-21H2,1-5H3/b25-19+
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7.40E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50015558
PNG
(1a-(1-Fluoro-3,7,11,15-tetramethyl-hexadecyl)-7a-m...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CC(F)C12OC1(C)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C31H47FO3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-27(32)31-29(34)26-19-8-7-18-25(26)28(33)30(31,6)35-31/h7-8,18-19,21-24,27H,9-17,20H2,1-6H3
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1.00E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Apparent kinetic constant of the compound for Vitamin K epoxide reductase


J Med Chem 33: 1790-7 (1990)

More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 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)


Citation and Details
More data for this
Ligand-Target Pair
Vitamin k epoxide reductase complex subunit 1 isoform 1


(Bos taurus)
BDBM50166638
PNG
(13-(4-phenylphenyl)-4,12,14-trioxapentacyclo[11.7....)
Show SMILES O=c1oc2ccccc2c2OC3(CC(c4ccccc4O3)c12)c1ccc(cc1)-c1ccccc1
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)


Citation and Details
More data for this
Ligand-Target Pair