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Compile Data Set for Download or QSAR

Found 28658 hits with Last Name = 'lu' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283502
PNG
(3'-Fluoro-4'-(5H-pyrrolo[2,3-b]pyrazin-2-yl)N-- N-...)
Show SMILES CC(NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2[nH]ccc2n1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283248
PNG
((trans)-4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[2- (...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1CO |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283516
PNG
(4'-(3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazin-7- yl)...)
Show SMILES C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2NCCOc2c1 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283335
PNG
(4'-(5-Aminopyrazxin-2-yl)-3'-fluoro-N-methyl-4- (t...)
Show SMILES CNS(=O)(=O)c1cc(ccc1-c1ccc(c(F)c1)-c1cnc(N)cn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283337
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-(2- hydroxyet...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1S(=O)(=O)NCCO)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283287
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2R)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283288
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1R,2S)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1[C@@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283303
PNG
(5-{3-Fluoro-2'-[(4-pyrazin-2-ylpiperazin-1- yl)sul...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1cnccn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283304
PNG
(5-{3-Fluoro-2'-[(4-pyrimidin-2-ylpiperazin-1- yl)s...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1ncccn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283306
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[1- (hydroxym...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)NC1(CO)CCCC1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283229
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-1...)
Show SMILES CC(C)(CCO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283230
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-2...)
Show SMILES CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283245
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2S)- 1-h...)
Show SMILES C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283248
PNG
((trans)-4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[2- (...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1CO |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283262
PNG
((S)-(1-{[4'-(5-Aminopyrazin-2-yl)-3'- fluorobiphen...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1[C@H](CO)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283677
PNG
(5-[3-Fluoro-2'-(pyrimidin-2-yloxy)-4'- (trifluorom...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1Oc1ncccn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283677
PNG
(5-[3-Fluoro-2'-(pyrimidin-2-yloxy)-4'- (trifluorom...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1Oc1ncccn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283502
PNG
(3'-Fluoro-4'-(5H-pyrrolo[2,3-b]pyrazin-2-yl)N-- N-...)
Show SMILES CC(NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2[nH]ccc2n1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283508
PNG
(2-{2'-[(1,1-Dioxidothiomorpholin-4-yl)sulfonyl]- 3...)
Show SMILES Fc1cc(ccc1-c1cnc2[nH]ccc2n1)-c1ccccc1S(=O)(=O)N1CCS(=O)(=O)CC1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283516
PNG
(4'-(3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazin-7- yl)...)
Show SMILES C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2NCCOc2c1 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283335
PNG
(4'-(5-Aminopyrazxin-2-yl)-3'-fluoro-N-methyl-4- (t...)
Show SMILES CNS(=O)(=O)c1cc(ccc1-c1ccc(c(F)c1)-c1cnc(N)cn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283337
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-(2- hydroxyet...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1S(=O)(=O)NCCO)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283287
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2R)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283288
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1R,2S)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1[C@@H](O)Cc2ccccc12 |r|
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283303
PNG
(5-{3-Fluoro-2'-[(4-pyrazin-2-ylpiperazin-1- yl)sul...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1cnccn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283304
PNG
(5-{3-Fluoro-2'-[(4-pyrimidin-2-ylpiperazin-1- yl)s...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1ncccn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283306
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[1- (hydroxym...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)NC1(CO)CCCC1
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283262
PNG
((S)-(1-{[4'-(5-Aminopyrazin-2-yl)-3'- fluorobiphen...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1[C@H](CO)Cc2ccccc12 |r|
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283229
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-1...)
Show SMILES CC(C)(CCO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283230
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-2...)
Show SMILES CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283245
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2S)- 1-h...)
Show SMILES C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283508
PNG
(2-{2'-[(1,1-Dioxidothiomorpholin-4-yl)sulfonyl]- 3...)
Show SMILES Fc1cc(ccc1-c1cnc2[nH]ccc2n1)-c1ccccc1S(=O)(=O)N1CCS(=O)(=O)CC1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096105
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
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0.00100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50160957
PNG
(CHEMBL179503 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C27H43N7O6/c1-8-10-11-12-33(7)15-21(35)18(13-23(36)37)29-25(38)20(9-2)34-16-22(27(4,5)6)30-24(26(34)39)28-14-19-17(3)31-40-32-19/h16,18,20H,8-15H2,1-7H3,(H,28,30)(H,29,38)(H,36,37)/p+1
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0.00140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.006
BindingDB Entry DOI: 10.7270/Q2D50MGS
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7|
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)
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0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00500n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377655
PNG
(CHEMBL260160)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1F)-n1ccccc1=O
Show InChI InChI=1S/C25H17Cl2FN4O4/c1-36-20-11-15(27)10-18(25(35)30-21-8-5-14(26)13-29-21)23(20)31-24(34)17-7-6-16(12-19(17)28)32-9-3-2-4-22(32)33/h2-13H,1H3,(H,31,34)(H,29,30,35)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50160974
PNG
(CHEMBL366927 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p+1
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0.00500n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.006
BindingDB Entry DOI: 10.7270/Q2D50MGS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096101
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H21N7O3S/c1-14-11-19(30(29-14)17-6-4-5-15(12-17)22(24)25)23(31)28-21-10-9-16(13-27-21)18-7-2-3-8-20(18)34(26,32)33/h2-13H,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,31)
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0.00700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096110
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096108
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0120n/an/an/an/an/an/an/an/a



Barrow Neurological Institute

Curated by PDSP Ki Database




Mol Pharmacol 64: 1283-94 (2003)


Article DOI: 10.1124/mol.64.6.1283
BindingDB Entry DOI: 10.7270/Q2GF0S2V
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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Article
PubMed
0.0130 -61.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 14: 5263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.034
BindingDB Entry DOI: 10.7270/Q2TH8JX0
More data for this
Ligand-Target Pair
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