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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50009225   
Target/Host
(Institution)		LigandTarget/Host
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50328731
PNG
(CHEMBL1269025 | Edoxaban)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526346
PNG
(CHEMBL4526357)
Show SMILES [H][C@@]12CC[C@@](C)(C=C1CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)C(O)=O |r,c:6|
Show InChI InChI=1S/C19H30O4/c1-17(16(22)23)7-6-14-12(8-17)4-5-15-18(2,11-20)9-13(21)10-19(14,15)3/h8,13-15,20-21H,4-7,9-11H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526351
PNG
(CHEMBL4561623)
Show SMILES [H][C@@]12CC[C@](C)(CO)C=C1CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C |r,c:8|
Show InChI InChI=1S/C19H32O3/c1-17(11-20)7-6-15-13(8-17)4-5-16-18(2,12-21)9-14(22)10-19(15,16)3/h8,14-16,20-22H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+/m1/s1
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n/an/a 960n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526347
PNG
(CHEMBL4474248)
Show SMILES [H][C@@]12CC[C@@]3(C)C[C@]1(CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)OC3=O |r,THB:24:23:1.3.2:6|
Show InChI InChI=1S/C19H30O4/c1-16-6-4-14-18(3)9-12(21)8-17(2,11-20)13(18)5-7-19(14,10-16)23-15(16)22/h12-14,20-21H,4-11H2,1-3H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50465842
PNG
(Kirenol)
Show SMILES [H][C@@]12CC[C@@](C)(C=C1CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)[C@@H](O)CO |r,c:6|
Show InChI InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526355
PNG
(CHEMBL4555342)
Show SMILES [H][C@@]12CC[C@]3(C)[C@H](CO)O[C@@]1(CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)[C@@H]3Br |r,THB:7:6:1.3.2:25|
Show InChI InChI=1S/C20H33BrO4/c1-17(11-23)8-12(24)9-19(3)13(17)5-7-20-14(19)4-6-18(2,16(20)21)15(10-22)25-20/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19-,20-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526354
PNG
(CHEMBL4452613)
Show SMILES [H][C@@]12CC[C@@]3(C)C[C@]1(CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)O[C@H]3CO |r,THB:24:23:1.3.2:6|
Show InChI InChI=1S/C20H34O4/c1-17-6-4-15-19(3)9-13(23)8-18(2,12-22)14(19)5-7-20(15,11-17)24-16(17)10-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18+,19-,20+/m1/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526356
PNG
(CHEMBL4577469)
Show SMILES [H][C@]1(COC(C)(C)O1)[C@@]1(C)CC[C@]2([H])C(CC[C@]3([H])[C@](C)(CO)C[C@@H](O)C[C@@]23C)=C1 |r,c:31|
Show InChI InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3/t16-,17-,18-,19+,21+,22+,23+/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526352
PNG
(CHEMBL4581081)
Show SMILES [H][C@@]12CC[C@]3(C)CO[C@]1(C3)CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C |r|
Show InChI InChI=1S/C19H32O3/c1-16-6-4-15-18(3)9-13(21)8-17(2,11-20)14(18)5-7-19(15,10-16)22-12-16/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526348
PNG
(CHEMBL4455162)
Show SMILES [H][C@@]12CC[C@]3(C)[C@@H](CO)O[C@@]1(CC[C@]1([H])[C@](C)(CO)C[C@@H](O)C[C@@]21C)[C@@H]3Br |r,THB:7:6:1.3.2:25|
Show InChI InChI=1S/C20H33BrO4/c1-17(11-23)8-12(24)9-19(3)13(17)5-7-20-14(19)4-6-18(2,16(20)21)15(10-22)25-20/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17+,18-,19-,20-/m1/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526349
PNG
(CHEMBL4560959)
Show SMILES [H][C@]12OC[C@H](O)[C@@]1(C)CC[C@]1([H])C2=CC[C@]2([H])[C@](C)(CO)C[C@@H](O)C[C@@]12C |r,t:14|
Show InChI InChI=1S/C20H32O4/c1-18(11-21)8-12(22)9-20(3)14-6-7-19(2)16(23)10-24-17(19)13(14)4-5-15(18)20/h4,12,14-17,21-23H,5-11H2,1-3H3/t12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
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n/an/a 1.78E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526353
PNG
(CHEMBL4464490)
Show SMILES [H][C@]1(COC(C)(C)O1)[C@@]1(C)CC[C@]2([H])C3(CC[C@]4([H])[C@](C)(CO)C[C@@H](O)C[C@@]24C)OC13 |r|
Show InChI InChI=1S/C23H38O5/c1-19(2)26-12-17(27-19)21(4)8-6-16-22(5)11-14(25)10-20(3,13-24)15(22)7-9-23(16)18(21)28-23/h14-18,24-25H,6-13H2,1-5H3/t14-,15-,16+,17+,18?,20+,21-,22-,23?/m1/s1
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n/an/a 1.85E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50526350
PNG
(CHEMBL4468511)
Show SMILES [H][C@]12OC[C@H](O)[C@@]1(C)CCC1=C2CC[C@]2([H])[C@](C)(CO)C[C@@H](O)C[C@@]12C |r,c:11|
Show InChI InChI=1S/C20H32O4/c1-18(11-21)8-12(22)9-20(3)14-6-7-19(2)16(23)10-24-17(19)13(14)4-5-15(18)20/h12,15-17,21-23H,4-11H2,1-3H3/t12-,15-,16+,17-,18+,19-,20+/m1/s1
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n/an/a 2.79E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption an...

Bioorg Med Chem 27: 1320-1326 (2019)


Article DOI: 10.1016/j.bmc.2019.02.032
BindingDB Entry DOI: 10.7270/Q2WH2TFC
More data for this
Ligand-Target Pair