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Compile Data Set for Download or QSAR

Found 2318 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI'   
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
Coagulation factor XI


(Homo sapiens (human))
BDBM50120368
PNG
((2S,3R)-1-(4-tert-Butylcarbamoyl-piperazine-1-carb...)
Show SMILES CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1[C@@H]([C@@H](CCCNC(N)=N)C1=O)C(O)=O
Show InChI InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Irreversible inhibition of human factor 11a


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


(Homo sapiens (human))
BDBM50321726
PNG
(CHEMBL1172449 | cyanopeptolin 1020)
Show SMILES CCCCCC(=O)NC(CCC([O-])=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(O)CCC(NC(=O)C(CCC[NH+]=C(N)N)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)
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n/an/a 3.90n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


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


(Homo sapiens)
BDBM50083722
PNG
(CHEMBL3423198)
Show SMILES NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1
Show InChI InChI=1/C10H8BrClN2O3/c11-5-2-1-4(3-6(5)12)14-10(16)8-7(17-8)9(13)15/h1-3,7-8H,(H2,13,15)(H,14,16)/t7-,8+/s2
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n/an/a 4n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


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


(Homo sapiens)
BDBM50083725
PNG
(CHEMBL3423195)
Show SMILES NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Oc2ccccc2)c1
Show InChI InChI=1/C16H14N2O4/c17-15(19)13-14(22-13)16(20)18-10-5-4-8-12(9-10)21-11-6-2-1-3-7-11/h1-9,13-14H,(H2,17,19)(H,18,20)/t13-,14+/s2
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n/an/a 4n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


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


(Homo sapiens (human))
BDBM12972
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C32H41BrN8O5S/c1-18(2)26(29(45)39-24(5-4-14-37-31(34)35)27(43)30-36-15-16-47-30)41-28(44)25(17-20-6-12-23(42)13-7-20)40-32(46)38-19(3)21-8-10-22(33)11-9-21/h6-13,15-16,18-19,24-26,42H,4-5,14,17H2,1-3H3,(H,39,45)(H,41,44)(H4,34,35,37)(H2,38,40,46)/t19-,24+,25+,26+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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


(Homo sapiens (human))
BDBM12972
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C32H41BrN8O5S/c1-18(2)26(29(45)39-24(5-4-14-37-31(34)35)27(43)30-36-15-16-47-30)41-28(44)25(17-20-6-12-23(42)13-7-20)40-32(46)38-19(3)21-8-10-22(33)11-9-21/h6-13,15-16,18-19,24-26,42H,4-5,14,17H2,1-3H3,(H,39,45)(H,41,44)(H4,34,35,37)(H2,38,40,46)/t19-,24+,25+,26+/m1/s1
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n/an/a 6n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12973
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H44BrN11O4S/c1-16(2)22(25(44)39-20(6-4-12-36-27(31)32)23(42)26-35-14-15-46-26)41-24(43)21(7-5-13-37-28(33)34)40-29(45)38-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,39,44)(H,41,43)(H4,31,32,36)(H4,33,34,37)(H2,38,40,45)/t17-,20+,21+,22+/m1/s1
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n/an/a 7n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12974
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C27H38BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+/m1/s1
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n/an/a 8n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12968
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cc1)C1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C31H45BrN8O4S/c1-18(2)24(27(42)38-23(10-7-15-36-30(33)34)26(41)29-35-16-17-45-29)39-28(43)25(21-8-5-4-6-9-21)40-31(44)37-19(3)20-11-13-22(32)14-12-20/h11-14,16-19,21,23-25H,4-10,15H2,1-3H3,(H,38,42)(H,39,43)(H4,33,34,36)(H2,37,40,44)/t19-,23+,24+,25+/m1/s1
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n/an/a 10n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12962
PNG
((2S)-2-({[1-(4-bromophenyl)ethyl]carbamoyl}amino)-...)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)c1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H43BrN8O4S/c1-16(2)15-22(37-29(42)35-18(5)19-8-10-20(30)11-9-19)25(40)38-23(17(3)4)26(41)36-21(7-6-12-34-28(31)32)24(39)27-33-13-14-43-27/h8-11,13-14,16-18,21-23H,6-7,12,15H2,1-5H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t18?,21-,22-,23-/m0/s1
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n/an/a 10n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM50374398
PNG
(CHEMBL269969)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C32H47BrN8O4S/c1-19(2)26(29(44)39-24(10-7-15-37-31(34)35)27(42)30-36-16-17-46-30)41-28(43)25(18-21-8-5-4-6-9-21)40-32(45)38-20(3)22-11-13-23(33)14-12-22/h11-14,16-17,19-21,24-26H,4-10,15,18H2,1-3H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t20-,24+,25+,26+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33902
PNG
(3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(cc2)C(C)(C)C)[nH]1
Show InChI InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
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n/an/a 10.4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12977
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25+/m1/s1
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n/an/a 12n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33857
PNG
(MLS000708242 | SMR000287709 | [5-amino-3-(2-furany...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18)
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n/an/a 23.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12970
PNG
((2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazo...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C31H40FN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25+/m1/s1
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n/an/a 28n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12975
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C34H42BrN9O4S/c1-19(2)28(31(47)42-26(9-6-14-39-33(36)37)29(45)32-38-15-16-49-32)44-30(46)27(17-22-18-40-25-8-5-4-7-24(22)25)43-34(48)41-20(3)21-10-12-23(35)13-11-21/h4-5,7-8,10-13,15-16,18-20,26-28,40H,6,9,14,17H2,1-3H3,(H,42,47)(H,44,46)(H4,36,37,39)(H2,41,43,48)/t20-,26+,27+,28+/m1/s1
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n/an/a 29n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33896
PNG
(3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-car...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C11H9FN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 29.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12976
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
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n/an/a 30n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12976
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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


(Homo sapiens (human))
BDBM32881
PNG
(MLS000706208 | SMR000288260 | [3-(2-furanyl)-5-(me...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
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n/an/a 34.2n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


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


(Homo sapiens)
BDBM50420503
PNG
(CHEMBL2086505)
Show SMILES FC(F)(F)c1cc(NC(=O)C=C)ccc1S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-8-9-19(18(14-17)22(23,24)25)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,26,29)
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n/an/a 39n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human F13a by fluorescent transamidation assay


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45605
PNG
(1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-a...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
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n/an/a 44.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12963
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1Cl)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)13-19(17)30)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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


(Homo sapiens (human))
BDBM12963
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1Cl)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)13-19(17)30)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 45n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens)
BDBM50083726
PNG
(CHEMBL3423194)
Show SMILES NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1/C10H9ClN2O3/c11-5-2-1-3-6(4-5)13-10(15)8-7(16-8)9(12)14/h1-4,7-8H,(H2,12,14)(H,13,15)/t7-,8+/s2
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n/an/a 48n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45651
PNG
((6-methyl-3-nitro-2-oxidanylidene-1H-pyridin-4-yl)...)
Show SMILES COc1ccc(\C=C\C(=O)Oc2cc(C)[nH]c(=O)c2[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C17H16N2O7/c1-10-8-14(16(19(22)23)17(21)18-10)26-15(20)7-5-11-4-6-12(24-2)13(9-11)25-3/h4-9H,1-3H3,(H,18,21)/b7-5+
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n/an/a 49.5n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32909
PNG
((4-methyl-2-oxidanylidene-chromen-7-yl) furan-2-ca...)
Show SMILES Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
Show InChI InChI=1S/C15H10O5/c1-9-7-14(16)20-13-8-10(4-5-11(9)13)19-15(17)12-3-2-6-18-12/h2-8H,1H3
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PCBioAssay
n/an/a 49.7n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50328697
PNG
((R)-5-guanidino-N-(2-((S)-5-guanidino-1-oxo-1-(thi...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of factor 12a


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


(Homo sapiens)
BDBM50420457
PNG
(CHEMBL2086890)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1F
Show InChI InChI=1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
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n/an/a 51n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human F13a by fluorescent transamidation assay


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


(Homo sapiens)
BDBM50083728
PNG
(CHEMBL3423193)
Show SMILES NC(=O)[C@H]1O[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1/C16H14N2O4/c17-15(19)13-14(22-13)16(20)18-10-6-8-12(9-7-10)21-11-4-2-1-3-5-11/h1-9,13-14H,(H2,17,19)(H,18,20)/t13-,14+/s2
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n/an/a 55n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


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


(Homo sapiens (human))
BDBM12955
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)19(30)13-17)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 63n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM12955
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)19(30)13-17)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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


(Homo sapiens)
BDBM50420458
PNG
(CHEMBL2086891)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1Cl
Show InChI InChI=1S/C18H24ClN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
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n/an/a 66n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human F13a by fluorescent transamidation assay


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33930
PNG
(3-[(2-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carb...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2Br)[nH]1
Show InChI InChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 72.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12956
PNG
((2S,3R)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thi...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C29H42Cl2N8O4S/c1-5-17(4)23(26(42)37-21(7-6-10-35-28(32)33)24(40)27-34-11-12-44-27)39-25(41)22(13-16(2)3)38-29(43)36-15-18-8-9-19(30)20(31)14-18/h8-9,11-12,14,16-17,21-23H,5-7,10,13,15H2,1-4H3,(H,37,42)(H,39,41)(H4,32,33,35)(H2,36,38,43)/t17?,21-,22-,23-/m0/s1
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n/an/a 76n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33843
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-flu...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10FN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 80.8n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens)
BDBM50083718
PNG
(CHEMBL3423202)
Show SMILES NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
Show InChI InChI=1/C16H15N3O4/c17-9-1-5-11(6-2-9)22-12-7-3-10(4-8-12)19-16(21)14-13(23-14)15(18)20/h1-8,13-14H,17H2,(H2,18,20)(H,19,21)/t13-,14+/s2
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n/an/a 86n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33825
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-6-2-1-5-10(11)13(21)20-14(16)18-12(19-20)9-4-3-7-17-8-9/h1-8H,(H2,16,18,19)
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n/an/a 89.9n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens)
BDBM50083720
PNG
(CHEMBL3423200)
Show SMILES NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+]([O-])=O)cc1
Show InChI InChI=1/C18H18N4O7S/c19-17(23)15-16(29-15)18(24)21-12-7-5-11(6-8-12)9-10-20-30(27,28)14-4-2-1-3-13(14)22(25)26/h1-8,15-16,20H,9-10H2,(H2,19,23)(H,21,24)/t15-,16+/s2
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n/an/a 90n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33481
PNG
(3-benzamido-1H-1,2,4-triazole-5-carboxylic acid me...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
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n/an/a 92.4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33481
PNG
(3-benzamido-1H-1,2,4-triazole-5-carboxylic acid me...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
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n/an/a 92.4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM12946
PNG
((2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazo...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C31H38Cl2N8O4S/c1-18(2)25(28(44)39-23(9-6-12-37-30(34)35)26(42)29-36-13-14-46-29)41-27(43)24(16-19-7-4-3-5-8-19)40-31(45)38-17-20-10-11-21(32)22(33)15-20/h3-5,7-8,10-11,13-15,18,23-25H,6,9,12,16-17H2,1-2H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t23-,24-,25-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


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


(Homo sapiens (human))
BDBM12946
PNG
((2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazo...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C31H38Cl2N8O4S/c1-18(2)25(28(44)39-23(9-6-12-37-30(34)35)26(42)29-36-13-14-46-29)41-27(43)24(16-19-7-4-3-5-8-19)40-31(45)38-17-20-10-11-21(32)22(33)15-20/h3-5,7-8,10-11,13-15,18,23-25H,6,9,12,16-17H2,1-2H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t23-,24-,25-/m0/s1
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n/an/a 93n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens)
BDBM50083717
PNG
(CHEMBL3423203)
Show SMILES NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1
Show InChI InChI=1/C23H18FN3O5/c24-14-3-1-13(2-4-14)22(29)26-15-5-9-17(10-6-15)31-18-11-7-16(8-12-18)27-23(30)20-19(32-20)21(25)28/h1-12,19-20H,(H2,25,28)(H,26,29)(H,27,30)/t19-,20+/s2
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n/an/a 100n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


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


(Homo sapiens)
BDBM50164227
PNG
(5-Methyl-2-(2-oxo-propylsulfanyl)-thiazolo[2,3-b][...)
Show SMILES CC(=O)CSc1n[n+]2c(C)csc2s1
Show InChI InChI=1S/C8H9N2OS3/c1-5-3-13-8-10(5)9-7(14-8)12-4-6(2)11/h3H,4H2,1-2H3/q+1
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n/an/a 100n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


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


(Homo sapiens)
BDBM50164216
PNG
(CHEMBL190022 | N-[6-(Imidazo[1,2-d][1,2,4]thiadiaz...)
Show SMILES CN(CCCCCCNS(=O)(=O)c1ccccc1[N+]([O-])=O)c1n[s+]c2[n-]ccn12
Show InChI InChI=1S/C17H22N6O4S2/c1-21(16-20-28-17-18-11-13-22(16)17)12-7-3-2-6-10-19-29(26,27)15-9-5-4-8-14(15)23(24)25/h4-5,8-9,11,13,19H,2-3,6-7,10,12H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Apotex Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against factor XIIIa


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


(Homo sapiens)
BDBM50083721
PNG
(CHEMBL3423199)
Show SMILES Cc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C
Show InChI InChI=1/C12H14N2O3/c1-6-3-4-8(5-7(6)2)14-12(16)10-9(17-10)11(13)15/h3-5,9-10H,1-2H3,(H2,13,15)(H,14,16)/t9-,10+/s2
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n/an/a 110n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporatio...


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


(Homo sapiens (human))
BDBM32896
PNG
(MLS000679754 | N-(2-butyl-1,2,3,4-tetrazol-5-yl)-N...)
Show SMILES CCCCn1nnc(n1)N(C(=O)c1cccs1)C(=O)c1cccs1
Show InChI InChI=1S/C15H15N5O2S2/c1-2-3-8-19-17-15(16-18-19)20(13(21)11-6-4-9-23-11)14(22)12-7-5-10-24-12/h4-7,9-10H,2-3,8H2,1H3
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n/an/a 112n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


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


(Homo sapiens (human))
BDBM12964
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1
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n/an/a 114n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


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


(Homo sapiens (human))
BDBM50228760
PNG
((S)-2-((R)-2-(3-chlorophenyl)-2-hydroxyacetamido)-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C22H29ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-17,30H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-,17+/m0/s1
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n/an/a 116n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
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