BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1236 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))
BDBM304229
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
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
Show InChI InChI=1S/C28H26Cl2N4O6S/c1-27(2,3)40-26(36)31-19-6-5-17(29)11-18(19)15-9-14-7-8-28(37,22(14)34(38)12-15)25-32-21(23(30)33-25)16-10-20(41-13-16)24(35)39-4/h5-6,9-13,37H,7-8H2,1-4H3,(H,31,36)(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
Show InChI InChI=1S/C24H18Cl2N8O2/c25-16-3-6-19(33-12-28-31-32-33)18(10-16)15-9-14-7-8-24(35,21(14)34(36)11-15)23-29-20(22(26)30-23)13-1-4-17(27)5-2-13/h1-6,9-12,35H,7-8,27H2,(H,29,30)/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
Show InChI InChI=1S/C26H20ClFN8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)/t26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246227
PNG
(US9434690, 132 | US9434690, 133 | US9434690, 134 |...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304207
PNG
(2-(1-((4- carboxyphenyl)amino)-3- (2,3-dimethylcyc...)
Show SMILES CC1C(C)C1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C27H24ClF3N2O5/c1-13-14(2)18(13)11-19(25(34)32-17-6-3-15(4-7-17)26(35)36)21-9-5-16(12-33(21)37)23-22(38-27(30)31)10-8-20(28)24(23)29/h3-10,12-14,18-19,27H,11H2,1-2H3,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304179
PNG
(2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...)
Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.310n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285860
PNG
(US10081617, Example 9)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H20Cl2N8O4/c1-40-25(37)30-18-5-2-14(3-6-18)21-23(28)32-24(31-21)26(38)9-8-15-10-16(12-36(39)22(15)26)19-11-17(27)4-7-20(19)35-13-29-33-34-35/h2-7,10-13,38H,8-9H2,1H3,(H,30,37)(H,31,32)/t26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.320n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285898
PNG
(7-(5-(5-carboxythiophen-2-yl)-4-chloro-1H-imidazol...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C1=CC2=C([N]([O-])=C1)C(O)(CC2)c1nc(Cl)c([nH]1)-c1ccc(s1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C31H32Cl2N4O6S/c1-29(2,3)42-26(38)22-10-9-21(44-22)23-25(33)36-27(35-23)31(40)12-11-16-13-17(15-37(41)24(16)31)19-14-18(32)7-8-20(19)34-28(39)43-30(4,5)6/h7-10,13-15,40H,11-12H2,1-6H3,(H2-,34,35,36,38,39,41)/q-1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.330n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304131
PNG
((R)- or (S)-2-(1-((4- carboxyphenyl)amino)-3- ((1r...)
Show SMILES O[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1
Show InChI InChI=1S/C28H26ClF3N2O5/c29-22-11-10-20(26(31)32)24(25(22)30)17-5-12-23(34(39)14-17)21(13-15-1-8-19(35)9-2-15)27(36)33-18-6-3-16(4-7-18)28(37)38/h3-7,10-12,14-15,19,21,26,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15-,19-,21?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.330n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285953
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1F)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H14ClF2N7O4S/c24-12-1-2-15(32-9-27-30-31-32)13(6-12)11-5-10-3-4-23(36,19(10)33(37)7-11)22-28-17(20(26)29-22)14-8-38-18(16(14)25)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.340n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285959
PNG
(US10081617, Example 106 | US10081617, Example 107 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C26H19Cl2FN8O4/c1-41-25(38)32-15-2-3-16(18(28)9-15)19-10-30-24(33-19)26(39)7-6-13-8-14(11-37(40)23(13)26)21-20(36-12-31-34-35-36)5-4-17(27)22(21)29/h2-5,8-12,39H,6-7H2,1H3,(H,30,33)(H,32,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.340n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304095
PNG
((R)-2-(1-((4-Carboxyphenyl)amino)-3-cyclobutyl-1-o...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C26H22ClF3N2O4/c27-20-10-9-18(24(29)30)22(23(20)28)16-6-11-21(32(36)13-16)19(12-14-2-1-3-14)25(33)31-17-7-4-15(5-8-17)26(34)35/h4-11,13-14,19,24H,1-3,12H2,(H,31,33)(H,34,35)/t19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.360n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285890
PNG
(2-methoxyethyl [4-(2-{3- [5-chloro-2-(1H-tetrazol-...)
Show SMILES COCCOC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H25ClN8O5/c1-41-10-11-42-27(38)32-21-5-2-17(3-6-21)23-14-30-26(33-23)28(39)9-8-18-12-19(15-37(40)25(18)28)22-13-20(29)4-7-24(22)36-16-31-34-35-36/h2-7,12-16,39H,8-11H2,1H3,(H,30,33)(H,32,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.380n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304153
PNG
(2-((R)-1-((4- carboxyphenyl)amino)-3- ((1S,2R)-2- ...)
Show SMILES C[C@@H]1C[C@H]1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.380n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285853
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)n1COCC[Si](C)(C)C
Show InChI InChI=1S/C32H35ClN8O4Si.C32H35ClN8O3Si.C31H36ClN5O3Si.C26H21ClN8O2.C25H31BrN4O3Si.C19H17BrN4O2.C19H17BrN2O5.C12H17BClNO2.C10H10ClNO3.C9H8BrNO2.C6H15ClOSi/c1-44-32(42)36-25-9-5-21(6-10-25)29-17-34-31(39(29)20-45-13-14-46(2,3)4)26-11-7-22-15-23(18-41(43)30(22)26)27-16-24(33)8-12-28(27)40-19-35-37-38-40;1-43-32(42)37-25-9-5-21(6-10-25)29-18-35-31(40(29)20-44-13-14-45(2,3)4)26-11-7-22-15-23(17-34-30(22)26)27-16-24(33)8-12-28(27)41-19-36-38-39-41;1-39-31(38)36-24-9-5-20(6-10-24)28-18-35-30(37(28)19-40-13-14-41(2,3)4)25-11-7-21-15-22(17-34-29(21)25)26-16-23(32)8-12-27(26)33;1-37-26(36)31-19-6-2-15(3-7-19)22-13-29-25(32-22)20-8-4-16-10-17(12-28-24(16)20)21-11-18(27)5-9-23(21)35-14-30-33-34-35;1-32-25(31)29-20-8-5-17(6-9-20)22-15-28-24(30(22)16-33-11-12-34(2,3)4)21-10-7-18-13-19(26)14-27-23(18)21;1-26-19(25)23-14-5-2-11(3-6-14)16-10-22-18(24-16)15-7-4-12-8-13(20)9-21-17(12)15;1-26-19(25)22-14-5-2-11(3-6-14)16(23)10-27-18(24)15-7-4-12-8-13(20)9-21-17(12)15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;10-6-3-5-1-2-7(9(12)13)8(5)11-4-6;1-9(2,3)5-4-8-6-7/h5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,36,42);5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,37,42);5-6,8-10,12,15-18,25H,7,11,13-14,19,33H2,1-4H3,(H,36,38);2-3,5-7,9-14,20H,4,8H2,1H3,(H,29,32)(H,31,36);5-6,8-9,13-15,21H,7,10-12,16H2,1-4H3,(H,29,31);2-3,5-6,8-10,15H,4,7H2,1H3,(H,22,24)(H,23,25);2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,22,25);5-7H,15H2,1-4H3;2-5H,6H2,1H3,(H,12,14);3-4,7H,1-2H2,(H,12,13);4-6H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.380n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304152
PNG
(2-((R)-1-((4- carboxyphenyl)amino)-3- ((1R,2S)-2- ...)
Show SMILES C[C@H]1C[C@@H]1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.380n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304203
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- (fluoromethyl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304220
PNG
(2-(1-((4- carboxyphenyl)amino)-3- (2,2-dimethylcyc...)
Show SMILES CC1(C)CC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C27H24ClF3N2O5/c1-27(2)12-16(27)11-18(24(34)32-17-6-3-14(4-7-17)25(35)36)20-9-5-15(13-33(20)37)22-21(38-26(30)31)10-8-19(28)23(22)29/h3-10,13,16,18,26H,11-12H2,1-2H3,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304204
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- (fluoromethyl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304196
PNG
(2-(1-((4- carboxyphenyl)amino)-1- oxo-3-(2- (trifl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2C(F)(F)F)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C26H19ClF6N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(35(39)11-13)17(9-14-10-18(14)26(31,32)33)24(36)34-15-4-1-12(2-5-15)25(37)38/h1-8,11,14,17-18,23H,9-10H2,(H,34,36)(H,37,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285902
PNG
(7-(4-(5-carboxy-4-fluorothiophene-3-yl)-1H-imidazo...)
Show SMILES COC(=O)c1scc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c1F
Show InChI InChI=1S/C28H26ClFN2O9S/c1-27(2,3)41-26(36)31-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)32(38)11-15)25(35)40-12-20(33)18-13-42-22(21(18)30)24(34)39-4/h5-6,9-11,13,37H,7-8,12H2,1-4H3,(H-,31,36,38)/q-1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.440n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304110
PNG
((R)- or (S)-4-[(2-{5-[3-chloro-6- (difluoromethoxy...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)cc1
Show InChI InChI=1S/C27H24ClF3N2O5/c28-20-10-12-22(38-27(30)31)23(24(20)29)17-7-11-21(33(37)14-17)19(13-15-3-1-2-4-15)25(34)32-18-8-5-16(6-9-18)26(35)36/h5-12,14-15,19,27H,1-4,13H2,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.450n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304136
PNG
(2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydro...)
Show SMILES C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1
Show InChI InChI=1S/C29H28ClF3N2O6/c1-29(39)12-10-16(11-13-29)14-20(26(36)34-19-5-2-17(3-6-19)27(37)38)22-8-4-18(15-35(22)40)24-23(41-28(32)33)9-7-21(30)25(24)31/h2-9,15-16,20,28,39H,10-14H2,1H3,(H,34,36)(H,37,38)/t16-,20?,29-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.450n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304179
PNG
(2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...)
Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.470n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285894
PNG
(7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidazol-...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)n1
Show InChI InChI=1S/C23H17Cl2N9O2/c24-14-1-3-18(33-11-28-31-32-33)16(8-14)13-7-12-5-6-23(35,20(12)34(36)10-13)22-27-9-17(29-22)15-2-4-19(26)30-21(15)25/h1-4,7-11,35H,5-6H2,(H2,26,30)(H,27,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.490n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246196
PNG
(US9434690, 101 | US9434690, 102 | US9434690, 103 |...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.5n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285867
PNG
(US10081617, Example 16)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)C[C@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H21ClN8O5/c1-40-25(37)30-17-5-2-14(3-6-17)20-11-28-24(31-20)26(38)10-22(36)19-8-15(12-35(39)23(19)26)18-9-16(27)4-7-21(18)34-13-29-32-33-34/h2-9,11-13,22,36,38H,10H2,1H3,(H,28,31)(H,30,37)/t22-,26+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.520n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285870
PNG
(US10081617, Example 18)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)C[C@@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H21ClN8O5/c1-40-25(37)30-17-5-2-14(3-6-17)20-11-28-24(31-20)26(38)10-22(36)19-8-15(12-35(39)23(19)26)18-9-16(27)4-7-21(18)34-13-29-32-33-34/h2-9,11-13,22,36,38H,10H2,1H3,(H,28,31)(H,30,37)/t22-,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.520n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285873
PNG
((S)-3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydr...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H21ClN8O4/c1-39-25(36)30-19-5-2-15(3-6-19)21-12-28-24(31-21)26(37)9-8-16-10-17(13-35(38)23(16)26)20-11-18(27)4-7-22(20)34-14-29-32-33-34/h2-7,10-14,37H,8-9H2,1H3,(H,28,31)(H,30,36)/t26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.520n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285884
PNG
(US10081617, Example 32 | US10081617, Example 33 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(C)c1
Show InChI InChI=1S/C27H23ClN8O4/c1-15-9-19(31-26(37)40-2)4-5-20(15)22-12-29-25(32-22)27(38)8-7-16-10-17(13-36(39)24(16)27)21-11-18(28)3-6-23(21)35-14-30-33-34-35/h3-6,9-14,38H,7-8H2,1-2H3,(H,29,32)(H,31,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.560n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304142
PNG
(2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydro...)
Show SMILES C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1
Show InChI InChI=1S/C29H28ClF3N2O5/c1-29(39)12-10-16(11-13-29)14-21(27(36)34-19-5-2-17(3-6-19)28(37)38)23-9-4-18(15-35(23)40)24-20(26(32)33)7-8-22(30)25(24)31/h2-9,15-16,21,26,39H,10-14H2,1H3,(H,34,36)(H,37,38)/t16-,21?,29-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.560n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304106
PNG
((R)- or (S)-4-[(2-{5-[3-chloro-6- (difluoromethoxy...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)cc1
Show InChI InChI=1S/C26H22ClF3N2O5/c27-19-9-11-21(37-26(29)30)22(23(19)28)16-6-10-20(32(36)13-16)18(12-14-2-1-3-14)24(33)31-17-7-4-15(5-8-17)25(34)35/h4-11,13-14,18,26H,1-3,12H2,(H,31,33)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.560n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285881
PNG
(US10081617, Example 29 | US10081617, Example 30 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C26H20Cl2N8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.560n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304227
PNG
(2-(1-((4-carboxy-3- fluorophenyl)amino)-3- cyclopr...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1F
Show InChI InChI=1S/C25H19ClF4N2O4/c26-18-7-6-16(23(29)30)21(22(18)28)13-3-8-20(32(36)11-13)17(9-12-1-2-12)24(33)31-14-4-5-15(25(34)35)19(27)10-14/h3-8,10-12,17,23H,1-2,9H2,(H,31,33)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285974
PNG
(US10081617, Example 121 | methyl [4-(2-{(7S)-3-[5-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C27H21Cl2N7O4/c1-40-26(37)31-19-5-2-15(3-6-19)21-12-30-25(32-21)27(38)9-8-16-10-17(13-36(39)24(16)27)20-11-18(28)4-7-22(20)35-14-23(29)33-34-35/h2-7,10-14,38H,8-9H2,1H3,(H,30,32)(H,31,37)/t27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246220
PNG
(US9434690, 125 | US9434690, 141 | US9434690, 142 |...)
Show SMILES CCC(CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N)OC
Show InChI InChI=1S/C27H26ClN3O6/c1-4-20(36-2)12-23(26(33)30-19-9-6-16(7-10-19)27(34)35)31-15-24(37-3)22(13-25(31)32)21-11-18(28)8-5-17(21)14-29/h5-11,13,15,20,23H,4,12H2,1-3H3,(H,30,33)(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304191
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(3- hydroxy-3- me...)
Show SMILES CC1(O)CC(CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)C1
Show InChI InChI=1S/C27H24ClF3N2O5/c1-27(37)11-14(12-27)10-19(25(34)32-17-5-2-15(3-6-17)26(35)36)21-9-4-16(13-33(21)38)22-18(24(30)31)7-8-20(28)23(22)29/h2-9,13-14,19,24,37H,10-12H2,1H3,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304198
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- (difluorometh...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2C(F)F)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C26H20ClF5N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(34(38)11-13)18(10-14-9-17(14)24(31)32)25(35)33-15-4-1-12(2-5-15)26(36)37/h1-8,11,14,17-18,23-24H,9-10H2,(H,33,35)(H,36,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285969
PNG
(US10081617, Example 116 | US10081617, Example 117 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H21Cl2N5O5/c1-38-22-18-9-10-27(36,23(18)34(37)13-20(22)19-11-16(28)6-3-15(19)12-30)25-32-21(24(29)33-25)14-4-7-17(8-5-14)31-26(35)39-2/h3-8,11,13,36H,9-10H2,1-2H3,(H,31,35)(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.610n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM304212
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...)
Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.610n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285981
PNG
(US10081617, Example 128 | US10081617, Example 129 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)C1CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H22Cl2N8O3/c1-40-27(38)31-19-8-5-15(6-9-19)23-25(29)33-26(32-23)20-4-2-3-16-11-17(13-37(39)24(16)20)21-12-18(28)7-10-22(21)36-14-30-34-35-36/h5-14,20H,2-4H2,1H3,(H,31,38)(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.640n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285892
PNG
(7-(5-(6-amino-2-fluoropyridin-3-yl)-1H-imidazol-2-...)
Show SMILES CC(=O)Nc1ccc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c(F)n1
Show InChI InChI=1S/C29H28ClFN4O8/c1-15(36)32-23-8-6-19(25(31)34-23)22(37)14-42-26(38)29(40)10-9-16-11-17(13-35(41)24(16)29)20-12-18(30)5-7-21(20)33-27(39)43-28(2,3)4/h5-8,11-13,40H,9-10,14H2,1-4H3,(H2-,32,33,34,36,37,39,41)/q-1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.660n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285859
PNG
(US10081617, Example 7)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H20Cl2N8O3/c1-39-26(37)30-18-6-2-14(3-7-18)22-24(28)32-25(31-22)19-8-4-15-10-16(12-36(38)23(15)19)20-11-17(27)5-9-21(20)35-13-29-33-34-35/h2-3,5-7,9-13,19H,4,8H2,1H3,(H,30,37)(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.690n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246174
PNG
(US9434690, 79 | US9434690, 80 | US9434690, 81)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C26H24ClN3O6/c1-15(35-2)10-22(25(32)29-19-8-5-16(6-9-19)26(33)34)30-14-23(36-3)21(12-24(30)31)20-11-18(27)7-4-17(20)13-28/h4-9,11-12,14-15,22H,10H2,1-3H3,(H,29,32)(H,33,34)/t15-,22?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


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


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285854
PNG
(US10081617, Example 2 | methyl [4-(2-{3-[5-chloro-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1C)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H23ClN8O3/c1-15-24(16-3-7-20(8-4-16)31-27(37)39-2)32-26(30-15)21-9-5-17-11-18(13-36(38)25(17)21)22-12-19(28)6-10-23(22)35-14-29-33-34-35/h3-4,6-8,10-14,21H,5,9H2,1-2H3,(H,30,32)(H,31,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.780n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285938
PNG
(US10081617, Example 85 | US10081617, Example 86 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H22ClN5O5/c1-37-23-19-9-10-27(35,24(19)33(36)14-21(23)20-11-17(28)6-3-16(20)12-29)25-30-13-22(32-25)15-4-7-18(8-5-15)31-26(34)38-2/h3-8,11,13-14,35H,9-10H2,1-2H3,(H,30,32)(H,31,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/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)

More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1236 total )  |  Next  |  Last  >>
Jump to: