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Compile Data Set for Download or QSAR

Found 2387 hits with Last Name = 'player' and Initial = 'mr'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27|
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50326710
PNG
(7-chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5...)
Show SMILES Clc1cccc2CN(C(=O)c12)c1cccc(c1)C(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1
Show InChI InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
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0.260n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50326708
PNG
(CHEMBL1254771 | N-(4-(4,5-dihydro-1H-imidazol-2-yl...)
Show SMILES COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(cc1)C1=NCCN1 |t:32|
Show InChI InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
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0.350n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377618
PNG
(CHEMBL254353)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]-c2cccc3cccnc23)ccc1C#N
Show InChI InChI=1S/C22H22FN7O2/c23-20-17(11-19(31)27-9-10-32-30-22(25)26)15(12-24)6-7-18(20)29-13-16-4-1-3-14-5-2-8-28-21(14)16/h1-8,29H,9-11,13H2,(H,27,31)(H4,25,26,30)
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0.380n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377625
PNG
(CHEMBL254557)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(Cl)cn2)ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O2/c20-12-2-4-15(28-9-12)19(22,23)10-29-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-32-30-18(25)26/h1-4,9,29H,5-7,10H2,(H,27,31)(H4,25,26,30)
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0.570n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377615
PNG
(CHEMBL254962)
Show SMILES CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(N)=N)c1F
Show InChI InChI=1S/C21H23F3N6O4S/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30)
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0.650n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377623
PNG
(CHEMBL254759)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H5,25,26,27,29,31)
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0.660n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243301
PNG
(CHEMBL454085 | Tetrahydrofuran-2-ylmethyl 4-{[(2-b...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1)OCC1CCCO1
Show InChI InChI=1S/C25H24N2O6S/c28-24(18-7-2-1-3-8-18)22-10-4-5-11-23(22)27-34(30,31)21-14-12-19(13-15-21)26-25(29)33-17-20-9-6-16-32-20/h1-5,7-8,10-15,20,27H,6,9,16-17H2,(H,26,29)
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0.700n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223074
PNG
(CHEMBL250466 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C22H20Cl2F3N5O/c1-12-13(2-7-19(28)32-12)9-30-20(33)8-15-16(24)4-5-17(21(15)25)31-11-22(26,27)18-6-3-14(23)10-29-18/h2-7,10,31H,8-9,11H2,1H3,(H2,28,32)(H,30,33)
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0.700n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377611
PNG
(CHEMBL258018)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C23H21F3N6O/c1-14-16(6-8-20(28)32-14)12-30-21(33)10-17-15(11-27)5-7-18(22(17)24)31-13-23(25,26)19-4-2-3-9-29-19/h2-9,31H,10,12-13H2,1H3,(H2,28,32)(H,30,33)
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0.770n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377619
PNG
(CHEMBL402758)
Show SMILES [#6]-c1cccc(n1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-3-2-4-16(29-12)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-32-30-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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0.790n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223067
PNG
(CHEMBL250651 | N-(6-amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c1F
Show InChI InChI=1S/C22H20Cl2F3N5O2/c1-12-13(2-7-19(28)31-12)9-29-20(33)8-15-16(24)4-5-17(21(15)25)30-11-22(26,27)18-6-3-14(23)10-32(18)34/h2-7,10,30H,8-9,11H2,1H3,(H2,28,31)(H,29,33)
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0.900n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to rat bradykinin B1 receptor


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377620
PNG
(CHEMBL254784)
Show SMILES [#6]-c1ccc(nc1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-2-5-16(28-10-12)20(22,23)11-29-15-4-3-13(9-24)14(18(15)21)8-17(31)27-6-7-32-30-19(25)26/h2-5,10,29H,6-8,11H2,1H3,(H,27,31)(H4,25,26,30)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377622
PNG
(CHEMBL257543)
Show SMILES NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312651
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#6]-c1cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c(=O)n1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377614
PNG
(CHEMBL401655)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H20F3N7O3/c20-17-13(9-16(30)26-6-8-32-28-18(24)25)12(10-23)4-5-14(17)27-11-19(21,22)15-3-1-2-7-29(15)31/h1-5,7,27H,6,8-9,11H2,(H5,24,25,26,28,30)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231280
PNG
(1-(3-cyano-4-fluorophenyl)-6-[4-(3-dimethylaminome...)
Show SMILES CN(C)Cc1[nH]ncc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33)
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1.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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1.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377617
PNG
(CHEMBL403359)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2cccc(Cl)c2)ccc1C#N
Show InChI InChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312653
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(Cl)cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O
Show InChI InChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377624
PNG
(CHEMBL403310)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(F)c(F)c2)ccc1C#N
Show InChI InChI=1S/C20H19F5N6O2/c21-14-3-2-12(7-15(14)22)20(24,25)10-30-16-4-1-11(9-26)13(18(16)23)8-17(32)29-5-6-33-31-19(27)28/h1-4,7,30H,5-6,8,10H2,(H,29,32)(H4,27,28,31)
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1.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223066
PNG
(CHEMBL250650 | N-[2-({[amino(imino)methyl]amino}ox...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C18H19Cl2F3N6O2/c19-10-1-4-14(27-8-10)18(22,23)9-28-13-3-2-12(20)11(16(13)21)7-15(30)26-5-6-31-29-17(24)25/h1-4,8,28H,5-7,9H2,(H,26,30)(H4,24,25,29)
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377607
PNG
(CHEMBL404025)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccccc2)ccc1C#N
Show InChI InChI=1S/C20H21F3N6O2/c21-18-15(10-17(30)27-8-9-31-29-19(25)26)13(11-24)6-7-16(18)28-12-20(22,23)14-4-2-1-3-5-14/h1-7,28H,8-10,12H2,(H,27,30)(H4,25,26,29)
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2.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312652
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O)C#N
Show InChI InChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27)
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2.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223081
PNG
(CHEMBL250273 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2cccc3cccnc23)c1F
Show InChI InChI=1S/C22H22ClF3N6O2/c23-16-6-7-17(19(24)14(16)11-18(33)29-9-10-34-32-21(27)28)31-12-22(25,26)15-5-1-3-13-4-2-8-30-20(13)15/h1-8,31H,9-12H2,(H,29,33)(H4,27,28,32)
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2.70n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223071
PNG
(CHEMBL399868 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
Show InChI InChI=1S/C27H23ClF4N4O/c1-15-16(6-11-24(33)36-15)13-34-25(37)12-19-21(28)8-10-23(26(19)30)35-14-27(31,32)20-7-9-22(29)18-5-3-2-4-17(18)20/h2-11,35H,12-14H2,1H3,(H2,33,36)(H,34,37)
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2.80n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377626
PNG
(CHEMBL254786)
Show SMILES [#6]-c1ccnc(c1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-4-5-27-16(8-12)20(22,23)11-29-15-3-2-13(10-24)14(18(15)21)9-17(31)28-6-7-32-30-19(25)26/h2-5,8,29H,6-7,9,11H2,1H3,(H,28,31)(H4,25,26,30)
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2.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231282
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethyla...)
Show SMILES CN(C)Cc1cnccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-16-13-34-10-9-18(16)15-3-5-19(23(30)11-15)20-6-7-21-26(29(33)39)35-38(27(21)25(20)31)17-4-8-24-22(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
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3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223069
PNG
(CHEMBL250461 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2ccc(F)c3ccccc23)c1F
Show InChI InChI=1S/C23H22ClF4N5O2/c24-17-6-8-19(21(26)15(17)11-20(34)31-9-10-35-33-22(29)30)32-12-23(27,28)16-5-7-18(25)14-4-2-1-3-13(14)16/h1-8,32H,9-12H2,(H,31,34)(H4,29,30,33)
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3.10n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377616
PNG
(CHEMBL258198)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2cccc(F)c2)ccc1C#N
Show InChI InChI=1S/C20H20F4N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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3.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223078
PNG
(CHEMBL250465 | N-((6-amino-2,4-dimethylpyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
Show InChI InChI=1S/C24H24ClF3N4O/c1-14-10-21(29)32-15(2)18(14)12-30-22(33)11-17-19(25)8-9-20(23(17)26)31-13-24(27,28)16-6-4-3-5-7-16/h3-10,31H,11-13H2,1-2H3,(H2,29,32)(H,30,33)
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3.30n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377608
PNG
(CHEMBL256941)
Show SMILES [#6]-c1cccc(c1)S(=O)(=O)[#7]-c1ccc(-[#6])n(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1=O
Show InChI InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149023
PNG
(3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cycl...)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149023
PNG
(3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cycl...)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231275
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)
Show SMILES CN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37)
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4.10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231284
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethyla...)
Show SMILES CN(C)Cc1ncccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-23-17(4-3-11-34-23)15-5-7-18(22(30)12-15)19-8-9-20-26(29(33)39)35-38(27(20)25(19)31)16-6-10-24-21(13-16)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
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4.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223065
PNG
(CHEMBL250460 | N-[2-(carbamimidamidooxy)ethyl]-2-(...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2cccc3cnccc23)c1F
Show InChI InChI=1S/C22H22ClF3N6O2/c23-17-4-5-18(20(24)15(17)10-19(33)30-8-9-34-32-21(27)28)31-12-22(25,26)16-3-1-2-13-11-29-7-6-14(13)16/h1-7,11,31H,8-10,12H2,(H,30,33)(H4,27,28,32)
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4.70n/an/an/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay


Bioorg Med Chem Lett 17: 6266-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231271
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethyl...)
Show SMILES CN(C)CCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C30H26F2N8O2/c1-38(2)13-14-39(17-9-11-35-12-10-17)18-3-5-20(24(31)16-18)21-6-7-22-27(30(34)41)36-40(28(22)26(21)32)19-4-8-25-23(15-19)29(33)37-42-25/h3-12,15-16H,13-14H2,1-2H3,(H2,33,37)(H2,34,41)
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4.90n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231279
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(3-dimethyl...)
Show SMILES CN(C)CCCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42)
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5.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231283
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)
Show SMILES NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(ccc12)-c1ccc(cc1F)N1CCCCC1=O
Show InChI InChI=1S/C26H20F2N6O3/c27-19-12-13(33-10-2-1-3-21(33)35)4-6-15(19)16-7-8-17-23(26(30)36)31-34(24(17)22(16)28)14-5-9-20-18(11-14)25(29)32-37-20/h4-9,11-12H,1-3,10H2,(H2,29,32)(H2,30,36)
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6.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Mus musculus)
BDBM50326708
PNG
(CHEMBL1254771 | N-(4-(4,5-dihydro-1H-imidazol-2-yl...)
Show SMILES COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(cc1)C1=NCCN1 |t:32|
Show InChI InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
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6.5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to mouse bradykinin B1 receptor


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50086717
PNG
(JNJ-39439335 | MAVATREP | Mavatrep)
Show SMILES CC(C)(O)c1ccccc1-c1ccc2[nH]c(\C=C\c3ccc(cc3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
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6.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-RTX from human TRPV1 transfected in HEK293 cells after 60 mins by scintillation spectroscopic analysis


J Med Chem 58: 3859-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00132
BindingDB Entry DOI: 10.7270/Q2154JS3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312663
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#6]-c1cnc(-[#7]-[#6]-[#6](-c2ccccc2)-c2ccccc2)c(=O)n1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C24H29N7O3/c1-17-14-28-22(23(33)31(17)16-21(32)27-12-13-34-30-24(25)26)29-15-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20H,12-13,15-16H2,1H3,(H,27,32)(H,28,29)(H4,25,26,30)
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6.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Macaca mulatta)
BDBM50151891
PNG
(CHEMBL273869 | {2-(2,2-Diphenyl-ethylamino)-5-[4-(...)
Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C36H45N5O5S/c1-38-18-20-39(21-19-38)35(42)30-14-16-41(17-15-30)47(44,45)31-12-13-34(32(26-31)36(43)40-22-24-46-25-23-40)37-27-33(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,26,30,33,37H,14-25,27H2,1H3
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7.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to monkey bradykinin B1 receptor


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50151891
PNG
(CHEMBL273869 | {2-(2,2-Diphenyl-ethylamino)-5-[4-(...)
Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C36H45N5O5S/c1-38-18-20-39(21-19-38)35(42)30-14-16-41(17-15-30)47(44,45)31-12-13-34(32(26-31)36(43)40-22-24-46-25-23-40)37-27-33(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,26,30,33,37H,14-25,27H2,1H3
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
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