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Compile Data Set for Download or QSAR

Found 654 hits with Last Name = 'crysler' and Initial = 'cs'   
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
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)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312651
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
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
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))
BDBM50312653
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES NC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11123
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phen...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C20H19F2N3O/c21-15-7-8-17(18(22)11-15)14-5-3-13(4-6-14)10-19(24)20(26)25-9-1-2-16(25)12-23/h3-8,11,16,19H,1-2,9-10,24H2/t16-,19-/s2
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2.20 -49.4n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
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 NC(N)=NOCCNC(=O)Cn1c(cnc(NCC(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
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11121
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C20H20FN3O/c21-17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(23)20(25)24-11-1-2-18(24)13-22/h3-10,18-19H,1-2,11-12,23H2/t18-,19-/s2
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3.10 -48.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
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
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11122
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1F)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/s2
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5.30 -47.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312663
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50231270
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-(2'-dimethylami...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C30H24F2N6O2/c1-37(2)15-17-5-3-4-6-19(17)16-7-9-20(24(31)13-16)21-10-11-22-27(30(34)39)35-38(28(22)26(21)32)18-8-12-25-23(14-18)29(33)36-40-25/h3-14H,15H2,1-2H3,(H2,33,36)(H2,34,39)
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8.10n/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
Complement C1s


(Homo sapiens (Human))
BDBM50182163
PNG
(4-[7-bromo-1-(2,5-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(F)ccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312658
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1
Show InChI InChI=1S/C19H27N7O4/c1-13-11-24-17(23-8-7-14-3-5-15(29-2)6-4-14)18(28)26(13)12-16(27)22-9-10-30-25-19(20)21/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)(H,23,24)(H4,20,21,25)
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11n/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))
BDBM50312662
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C22H27N7O3/c1-15-13-27-20(21(31)29(15)14-19(30)25-11-12-32-28-22(23)24)26-10-9-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,13H,9-12,14H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28)
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12n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11118
PNG
((2S)-1-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/s2
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13 -45.0n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312654
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C18H24FN7O3/c1-12-10-24-16(23-7-6-13-2-4-14(19)5-3-13)17(28)26(12)11-15(27)22-8-9-29-25-18(20)21/h2-5,10H,6-9,11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25)
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13n/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
Complement C1s


(Homo sapiens (Human))
BDBM50233679
PNG
(CHEMBL399284 | N-[3'-(5-carbamimidoyl-2-methylsulf...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCS(C)(=O)=O)C(N)=N
Show InChI InChI=1S/C24H27N3O5S4/c1-15-7-4-10-18(27-21(28)11-6-12-35(3,29)30)22(15)16-8-5-9-17(13-16)36(31,32)20-14-19(23(25)26)34-24(20)33-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H3,25,26)(H,27,28)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312656
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)8-14(12)20)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
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15n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50231272
PNG
(1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimeth...)
Show SMILES CN(C)Cc1nccn1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O
Show InChI InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)
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15.9n/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)
Complement C1s


(Homo sapiens (Human))
BDBM50182160
PNG
(4-[7-bromo-1-(2,6-dichloro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(Cl)cccc3Cl)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11119
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]p...)
Show SMILES Cc1ccc(cc1)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
Show InChI InChI=1/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/s2
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20 -43.9n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233691
PNG
(4-(2'-amino-6'-methyl-biphenyl-3-sulfonyl)-5-methy...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1N)C(N)=N
Show InChI InChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233674
PNG
(6-{3-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophe...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)NCCCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H30N4O5S3/c1-16-8-6-11-19(30-26(33)29-13-5-3-4-12-22(31)32)23(16)17-9-7-10-18(14-17)38(34,35)21-15-20(24(27)28)37-25(21)36-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,27,28)(H,31,32)(H2,29,30,33)
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50231269
PNG
(1-{4-[1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-3-...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2ccc(c(F)c12)-c1ccc(cc1F)N1CCCCC1=O)C(F)(F)F
Show InChI InChI=1S/C26H18F5N5O2/c27-19-12-13(35-10-2-1-3-21(35)37)4-6-15(19)16-7-8-17-23(22(16)28)36(33-24(17)26(29,30)31)14-5-9-20-18(11-14)25(32)34-38-20/h4-9,11-12H,1-3,10H2,(H2,32,34)
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22.9n/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))
BDBM50231274
PNG
(1-{4-[1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-3-...)
Show SMILES Cc1nn(-c2ccc3onc(N)c3c2)c2c(F)c(ccc12)-c1ccc(cc1F)N1CCCCC1=O
Show InChI InChI=1S/C26H21F2N5O2/c1-14-17-8-9-19(18-7-5-15(13-21(18)27)32-11-3-2-4-23(32)34)24(28)25(17)33(30-14)16-6-10-22-20(12-16)26(29)31-35-22/h5-10,12-13H,2-4,11H2,1H3,(H2,29,31)
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26n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11120
PNG
((2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phe...)
Show SMILES COc1ccc(cc1OC)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
Show InChI InChI=1/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/s2
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26 -43.3n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N
Show InChI InChI=1/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/s2
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27 -43.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182171
PNG
(4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3ccccc3)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233686
PNG
(4-(2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1C)C(N)=N
Show InChI InChI=1S/C19H18N2O2S3/c1-12-6-3-4-9-15(12)13-7-5-8-14(10-13)26(22,23)17-11-16(18(20)21)25-19(17)24-2/h3-11H,1-2H3,(H3,20,21)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182170
PNG
(4-[7-bromo-1-(2-fluoro-5-nitro-benzyl)-1H-benzoimi...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(ccc3F)[N+]([O-])=O)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11116
PNG
((2S)-1-[(2S)-2-amino-3-(4-iodophenyl)propanoyl]pyr...)
Show SMILES N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C14H16IN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/s2
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34 -42.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11124
PNG
((2S)-1-[(2S)-2-amino-3-[4-(furan-2-yl)phenyl]propa...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccco1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C18H19N3O2/c19-12-15-3-1-9-21(15)18(22)16(20)11-13-5-7-14(8-6-13)17-4-2-10-23-17/h2,4-8,10,15-16H,1,3,9,11,20H2/t15-,16-/s2
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36 -42.5n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312664
PNG
(1-{N-[2-(Amidino-N0-methylaminooxy)ethyl]amino}car...)
Show SMILES CN(CCON=C(N)N)C(=O)Cn1c(C)cnc(NCCc2ccc(C)cc2)c1=O
Show InChI InChI=1S/C20H29N7O3/c1-14-4-6-16(7-5-14)8-9-23-18-19(29)27(15(2)12-24-18)13-17(28)26(3)10-11-30-25-20(21)22/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)(H4,21,22,25)
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37n/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
Complement C1s


(Homo sapiens (Human))
BDBM50182159
PNG
(4-[7-bromo-1-(2,6-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(F)cccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233692
PNG
(4-[3-(6-methyl-pyridin-2-yl)-benzenesulfonyl]-5-me...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1cccc(C)n1)C(N)=N
Show InChI InChI=1S/C18H17N3O2S3/c1-11-5-3-8-14(21-11)12-6-4-7-13(9-12)26(22,23)16-10-15(17(19)20)25-18(16)24-2/h3-10H,1-2H3,(H3,19,20)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233688
PNG
(4-(2'-chloro-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1Cl)C(N)=N
Show InChI InChI=1S/C18H15ClN2O2S3/c1-24-18-16(10-15(25-18)17(20)21)26(22,23)12-6-4-5-11(9-12)13-7-2-3-8-14(13)19/h2-10H,1H3,(H3,20,21)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233694
PNG
(5-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophene-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C25H27N3O5S3/c1-15-7-5-10-18(28-21(29)11-3-4-12-22(30)31)23(15)16-8-6-9-17(13-16)36(32,33)20-14-19(24(26)27)35-25(20)34-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)
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42n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312661
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2ccc3CCCc3c2)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C21H29N7O3/c1-14-12-26-19(25-8-7-15-5-6-16-3-2-4-17(16)11-15)20(30)28(14)13-18(29)24-9-10-31-27-21(22)23/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,24,29)(H,25,26)(H4,22,23,27)
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44n/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))
BDBM50312657
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2ccc(cc2)C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C19H24F3N7O3/c1-12-10-27-16(26-7-6-13-2-4-14(5-3-13)19(20,21)22)17(31)29(12)11-15(30)25-8-9-32-28-18(23)24/h2-5,10H,6-9,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28)
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47n/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))
BDBM50312655
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N
Show InChI InChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)14(20)8-12)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
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47n/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
Complement C1s


(Homo sapiens (Human))
BDBM50182176
PNG
(4-[7-bromo-1-(3-methyl-but-2-enyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(CC=C(C)C)cnc2c1)C(N)=N
Show InChI InChI=1S/C18H19BrN4O2S3/c1-10(2)4-5-23-9-22-13-7-11(6-12(19)16(13)23)28(24,25)15-8-14(17(20)21)27-18(15)26-3/h4,6-9H,5H2,1-3H3,(H3,20,21)
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233677
PNG
(4-(2'-hydroxymethyl-6'-methyl-biphenyl-3-sulfonyl)...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1CO)C(N)=N
Show InChI InChI=1S/C20H20N2O3S3/c1-12-5-3-7-14(11-23)18(12)13-6-4-8-15(9-13)28(24,25)17-10-16(19(21)22)27-20(17)26-2/h3-10,23H,11H2,1-2H3,(H3,21,22)
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50147047
PNG
(5-Methylsulfanyl-4-[4-(1-phenyl-5-propyl-1H-pyrazo...)
Show SMILES CCCc1c(cnn1-c1ccccc1)-c1csc(n1)-c1cc(sc1SC)C(N)=N
Show InChI InChI=1S/C21H21N5S3/c1-3-7-17-15(11-24-26(17)13-8-5-4-6-9-13)16-12-28-20(25-16)14-10-18(19(22)23)29-21(14)27-2/h4-6,8-12H,3,7H2,1-2H3,(H3,22,23)
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60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Complement C1s subcomponent


Bioorg Med Chem Lett 14: 3043-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.034
BindingDB Entry DOI: 10.7270/Q2K35T33
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11115
PNG
((2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13-/s2
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63 -41.1n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
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