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Compile Data Set for Download or QSAR

Found 4261 hits of ic50 for UniProtKB: P03951   
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 XI


(Homo sapiens (Human))		BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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US Patent
n/an/a 0.0700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM304228
PNG
(2-(1-((4-carboxy-3- fluorophenyl)amino)-3- cyclobu...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1F |$;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
Show InChI InChI=1S/C26H21ClF4N2O4/c27-19-8-7-17(24(30)31)22(23(19)29)14-4-9-21(33(37)12-14)18(10-13-2-1-3-13)25(34)32-15-5-6-16(26(35)36)20(28)11-15/h4-9,11-13,18,24H,1-3,10H2,(H,32,34)(H,35,36)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10143681 (2018)


BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620037
PNG
((3S,8aR*)-3-(5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2ncc([nH]2)-c2ccnc3[nH]ccc23)C1)-n1cnnn1 |r,t:9|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50514063
PNG
(CHEMBL4447001)
Show SMILES CC(C)c1nc2nc(C)c(cc2[nH]1)-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc(cc2)-c2nnc([nH]2)C(F)(F)C(F)(F)C(O)=O)cc1 |r,wU:25.27,wD:22.23,18.19,(16.63,-38.54,;17.41,-37.21,;18.95,-37.23,;16.65,-35.87,;17.29,-34.47,;16.15,-33.42,;16.14,-31.87,;14.8,-31.11,;14.8,-29.57,;13.48,-31.88,;13.48,-33.42,;14.8,-34.18,;15.11,-35.7,;12.14,-31.11,;10.81,-31.88,;9.48,-31.11,;9.48,-29.57,;8.14,-28.8,;8.14,-27.26,;6.82,-26.49,;5.48,-27.26,;4.15,-26.49,;5.48,-28.8,;4.15,-29.58,;4.15,-31.12,;5.48,-31.88,;5.48,-33.42,;4.15,-34.19,;6.81,-31.12,;6.81,-29.58,;9.48,-26.49,;9.48,-24.95,;10.82,-27.26,;12.15,-26.49,;13.48,-27.27,;14.81,-26.49,;14.82,-24.95,;13.47,-24.19,;12.15,-24.96,;16.14,-24.18,;16.3,-22.65,;17.81,-22.33,;18.58,-23.66,;17.55,-24.8,;20.12,-23.65,;20.9,-24.98,;19.34,-24.98,;20.88,-22.31,;20.11,-20.98,;21.65,-20.98,;22.42,-22.31,;23.2,-23.64,;23.19,-20.97,;10.81,-28.8,;12.14,-29.56,)|
Show InChI InChI=1S/C38H41F4N9O4/c1-19(2)30-46-28-17-27(20(3)44-32(28)48-30)23-8-4-21(5-9-23)16-29(47-33(52)25-10-6-22(18-43)7-11-25)34(53)45-26-14-12-24(13-15-26)31-49-35(51-50-31)37(39,40)38(41,42)36(54)55/h4-5,8-9,12-15,17,19,22,25,29H,6-7,10-11,16,18,43H2,1-3H3,(H,45,53)(H,47,52)(H,54,55)(H,44,46,48)(H,49,50,51)/t22-,25-,29-/m0/s1
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n/an/a<0.130n/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a preincubated for 15 mins followed by Boc-Glu (OBzl) -Ala-Arg-AMC and measured after 30 mins by fluorescence method

J Med Chem 63: 1445-1472 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01060
BindingDB Entry DOI: 10.7270/Q2VQ361P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM304126
PNG
((R)-trans-4-{[2-{5-[3-chloro-6-(difluoromethoxy)-2...)
Show SMILES O[C@H]1CC[C@H](C[C@@H](C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1 |r,wU:6.19,1.0,wD:4.4,(-5.33,5.78,;-4,5,;-2.67,5.78,;-1.33,5,;-1.33,3.47,;,2.69,;,1.15,;1.33,.38,;1.33,-1.15,;2.67,1.15,;4,.38,;5.33,1.15,;6.67,.38,;6.67,-1.15,;5.33,-1.93,;4,-1.15,;8,-1.93,;8,-3.47,;9.34,-1.15,;-1.33,.38,;-2.67,1.15,;-4,.38,;-4,-1.15,;-2.67,-1.93,;-1.33,-1.15,;,-1.93,;-5.33,-1.93,;-5.33,-3.47,;-4,-4.24,;-6.67,-4.24,;-6.67,-5.78,;-8,-3.47,;-8,-1.93,;-6.67,-1.16,;-6.67,.38,;-8,1.15,;-8,2.69,;-9.34,.38,;-2.67,2.69,;-4,3.47,)|
Show InChI InChI=1S/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15-,19-,20-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10143681 (2018)


BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50593279
PNG
(CHEMBL5196642)
Show SMILES N.COC(=O)Nc1ccc2-c3nc([nH]c3C(O)=O)[C@H](CCCC(C)(C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)F |r|
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00392
BindingDB Entry DOI: 10.7270/Q2057KX4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM588063
PNG
(US11541049, Example 5)
Show SMILES N[C@@H](CCCCNC(=O)CN1CCC(=CC1)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O)C(O)=O |r,c:13,33|
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TBA

Assay Description
Reagents:Enzyme: human coagulation factor XIa; manufacturer: Haemtech;Substrate: Boc-Ile-Glu-Gly-Arg-AMC Acetate salt; manufacturer: Bachem;Reaction ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29K4G2G
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM285900
PNG
(7-(5-(5-carboxythiophen-3-yl)-4-chloro-1H-imidazol...)
Show SMILES COC(=O)c1cc(cs1)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
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n/an/a 0.170n/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US10081617 (2018)


BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50593277
PNG
(CHEMBL5183661)
Show SMILES CCOC(=O)c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)C(C)(C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1cccc(Cl)c1F |r|
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00392
BindingDB Entry DOI: 10.7270/Q2057KX4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM304171
PNG
(2-((2R)-1-((4- carboxyphenyl)amino)-3-(2- methylcy...)
Show SMILES CC1CC1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)F |r,$;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
Show InChI InChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10143681 (2018)


BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619925
PNG
(N-(4-(2-((3S,8a*R)-7-(3-Chloro-2-fluoro-6-(1H-tetr...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2nc(c[nH]2)-c2ccncc2NC(=O)C2CC2)C1)-n1cnnn1 |r,t:9|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619926
PNG
(N-(4-(24(3S,8aS*)-7-(3-choro-2-fluoro-6-(1H-tetraz...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@@H](CC[C@H]2c2nc(c[nH]2)-c2ccncc2NC(=O)C2CC2)C1)-n1cnnn1 |r,t:9|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619946
PNG
(US20230295157, Example 270)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@@H](CC[C@H]2c2ncc([nH]2)-c2ccc3[nH]c(=O)ccc3c2)C1)-n1cnnn1 |r,t:9|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619953
PNG
(6-(2-((3S,8aR)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2ncc([nH]2)-c2ccc3NC(=O)OCc3c2)C1)-n1cnnn1 |r,t:9|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619989
PNG
((3S)-3-(5-(3-Amino-1H-indazol-6-yl)-1H-imidazol-2-...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnc([nH]1)[C@@H]1CCC2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:23|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620017
PNG
(Methyl (4-(2-((3S,8aR)-7-(3-chloro-2-fluoro-6-(1H-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1CC[C@@H]2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:23|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620029
PNG
((3S,8aR)-3-(5-(6-Amino-2-chloropyridin-3-yl)-1H-im...)
Show SMILES Nc1ccc(-c2cnc([nH]2)[C@@H]2CC[C@@H]3CC(=CC(=O)N23)c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)n1 |r,c:16|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620030
PNG
(Methyl (4-(2-((3S)-7-(3-chloro-2-fluoro-6-(1H-tetr...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCC2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:23|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620044
PNG
(N-(2-(2-((3S,8aR)-7-(3-chloro-2-fluoro-6-(1H-tetra...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2nc(c[nH]2)-c2ccccc2NC(=O)C2CC2)C1)-n1cnnn1 |r,t:9|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620045
PNG
(N-(4-(2-((3S)-7-(3-chloro-2-fluoro-6-(1H-tetrazol-...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2C(CC[C@H]2c2nc(c[nH]2)-c2ccncc2NC(=O)C2CC2)C1)-n1cnnn1 |r,t:9|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619887
PNG
(5-(5-Chloro-2-((3S,8aR)-7-(3-chloro-2-fluoro-6-(1H...)
Show SMILES NC(=O)c1ccc(s1)-c1c[nH]c(n1)[C@@H]1CC[C@@H]2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:20|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619914
PNG
(5-(2-((3*S,8aR)-7-(3-Chloro-2-fluoro-6-(1H-tetrazo...)
Show SMILES NC(=O)c1ccc(s1)-c1cnc([nH]1)[C@@H]1CC[C@@H]2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:20|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM285973
PNG
((7S)-7-[5-(4-aminophenyl)-4- chloro-1H-imidazol-2-...)
Show SMILES Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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n/an/a 0.207n/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US10081617 (2018)


BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM304171
PNG
(2-((2R)-1-((4- carboxyphenyl)amino)-3-(2- methylcy...)
Show SMILES CC1CC1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)F |r,$;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
Show InChI InChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10143681 (2018)


BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM588060
PNG
(US11541049, Example 2)
Show SMILES N[C@@H](CCC(=O)N1CCC(=CC1)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O)C(O)=O |r,c:9,29|
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TBA

Assay Description
Reagents:Enzyme: human coagulation factor XIa; manufacturer: Haemtech;Substrate: Boc-Ile-Glu-Gly-Arg-AMC Acetate salt; manufacturer: Bachem;Reaction ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29K4G2G
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50593281
PNG
(CHEMBL5184670)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C(O)=O)[C@H](CCCC(C)(C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cccc(Cl)c1F |r|
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00392
BindingDB Entry DOI: 10.7270/Q2057KX4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50593276
PNG
(CHEMBL5182258)
Show SMILES CCOC(=O)c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)C(C)(C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)F |r|
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00392
BindingDB Entry DOI: 10.7270/Q2057KX4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM413625
PNG
(2-{4-[5-Chloro-2-(1H-tetrazol-1-yl)phenyl]-5-metho...)
Show SMILES COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H25ClN8O4/c1-33-13-16-10-18(5-6-21(16)30-33)29-26(37)23(8-9-38-2)34-14-24(39-3)20(12-25(34)36)19-11-17(27)4-7-22(19)35-15-28-31-32-35/h4-7,10-15,23H,8-9H2,1-3H3,(H,29,37)
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TBA

Assay Description
FXIa: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting fin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2W09935
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM413725
PNG
(N-(Quinoxalin-6-yl)-(2S)-2-{4-[5-chloro-2-(1H-tetr...)
Show SMILES CCC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C26H23ClN8O3/c1-3-4-23(26(37)31-17-6-7-20-21(12-17)29-10-9-28-20)34-14-24(38-2)19(13-25(34)36)18-11-16(27)5-8-22(18)35-15-30-32-33-35/h5-15,23H,3-4H2,1-2H3,(H,31,37)/t23-/m0/s1
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TBA

Assay Description
FXIa: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting fin...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2W09935
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM413725
PNG
(N-(Quinoxalin-6-yl)-(2S)-2-{4-[5-chloro-2-(1H-tetr...)
Show SMILES CCC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C26H23ClN8O3/c1-3-4-23(26(37)31-17-6-7-20-21(12-17)29-10-9-28-20)34-14-24(38-2)19(13-25(34)36)18-11-16(27)5-8-22(18)35-15-30-32-33-35/h5-15,23H,3-4H2,1-2H3,(H,31,37)/t23-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a...

US Patent US10421742 (2019)


BindingDB Entry DOI: 10.7270/Q26M3967
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM413625
PNG
(2-{4-[5-Chloro-2-(1H-tetrazol-1-yl)phenyl]-5-metho...)
Show SMILES COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H25ClN8O4/c1-33-13-16-10-18(5-6-21(16)30-33)29-26(37)23(8-9-38-2)34-14-24(39-3)20(12-25(34)36)19-11-17(27)4-7-22(19)35-15-28-31-32-35/h4-7,10-15,23H,8-9H2,1-3H3,(H,29,37)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a...

US Patent US10421742 (2019)


BindingDB Entry DOI: 10.7270/Q26M3967
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM394136
PNG
(US9975874, Example 9)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
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n/an/a 0.267n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

J Med Chem 52: 1943-52 (2009)


BindingDB Entry DOI: 10.7270/Q2M61NK4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM285883
PNG
((S)-methyl [4-(2-{3-[5- chloro-2-(1H-tetrazol-1- y...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)[C@]2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1 |r|
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n/an/a 0.280n/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US10081617 (2018)


BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM588061
PNG
(4-((S)-5-(1-((S)-2-amino-4-carboxybutanoyl)-1,2,3,...)
Show SMILES N[C@@H](CCC(O)=O)C(=O)N1CCC(=CC1)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O |r,c:12,32|
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TBA

Assay Description
Reagents:Enzyme: human coagulation factor XIa; manufacturer: Haemtech;Substrate: Boc-Ile-Glu-Gly-Arg-AMC Acetate salt; manufacturer: Bachem;Reaction ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29K4G2G
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619934
PNG
((3S)-7-[3-Chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]...)
Show SMILES CNc1n[nH]c2cc(ccc12)-c1cnc([nH]1)[C@@H]1CCC2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:24|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)|
Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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US Patent
n/an/a 0.300n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619957
PNG
(6-(2-((3S,8aR)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2ncc([nH]2)-c2ccc3NC(=O)CCc3c2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619968
PNG
(5-(2-((3S,8aS)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@@H](CC[C@H]2c2ncc([nH]2)-c2ccc3[nH]c(=O)[nH]c3c2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619973
PNG
(6-(2-((3S)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-y...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2C(CC[C@H]2c2ncc([nH]2)-c2ccc3NC(=O)OCc3c2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619983
PNG
(N-(2-(2-((3S,8aR)-7-(3-Chloro-2-fluoro-6-(1H-tetra...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2[C@H](CC[C@H]2c2ncc([nH]2)-c2ccccc2NC(=O)C2CC2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619987
PNG
(6-(2-((3S)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-y...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2C(CC[C@H]2c2ncc([nH]2)-c2ccc3NC(=O)CCc3c2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM619988
PNG
(5-(2-((3S)-7-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-y...)
Show SMILES Fc1c(Cl)ccc(c1C1=CC(=O)N2C(CC[C@H]2c2ncc([nH]2)-c2ccc3[nH]c(=O)[nH]c3c2)C1)-n1cnnn1 |r,t:9|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620016
PNG
(Methyl (4-(2-((3S,8aS)-7-(3-chloro-2-fluoro-6-(1H-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1CC[C@H]2CC(=CC(=O)N12)c1c(F)c(Cl)ccc1-n1cnnn1 |r,c:23|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM620027
PNG
((3S,8aS)-3-(5-(6-Amino-2-chloropyridin-3-yl)-1H-im...)
Show SMILES Nc1ccc(-c2cnc([nH]2)[C@@H]2CC[C@H]3CC(=CC(=O)N23)c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)n1 |r,c:16|
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Ligand-Target Pair
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