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Compile Data Set for Download or QSAR

Found 561 hits with Last Name = 'bajorath' 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50324477
PNG
(Benzylsulfonyl-D-cyclohexylalanyl-proline-(4-amidi...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
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0.102n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50324478
PNG
(Benzylsulfonyl-D-cyclohexylalanyl-proline-(2-amino...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
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0.108n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12746
PNG
(6-[4-(2-methanesulfonylphenyl)phenyl]-1-(4-methoxy...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C27H22F3N3O4S/c1-37-20-13-11-19(12-14-20)33-24-22(25(31-33)27(28,29)30)15-16-32(26(24)34)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(2,35)36/h3-14H,15-16H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12743
PNG
(6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H29F3N4O3/c1-41-25-12-10-23(11-13-25)38-28-27(29(35-38)31(32,33)34)15-17-37(30(28)40)22-8-6-20(7-9-22)26-5-3-2-4-21(26)18-36-16-14-24(39)19-36/h2-13,24,39H,14-19H2,1H3/t24-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378656
PNG
(CHEMBL598619)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1O[C@@H](COP(O)(=O)CP(O)(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50368125
PNG
(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50324476
PNG
(Benzylsulfonyl-D-arginyl-proline-(2-aminomethyl-5-...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50247638
PNG
(CHEMBL4101883)
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<1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 61: 1276-1284 (2018)

More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077217
PNG
(CHEMBL3416885)
Show SMILES CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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1.94n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077213
PNG
(CHEMBL3416860)
Show SMILES Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3
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2n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13286
PNG
(4-Hydroxy-3-[3-(S)-(7-methoxynaphthalen-2-ylsulfon...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(ccc2O)C(N)=N)C1=O |r|
Show InChI InChI=1S/C23H24N4O5S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)26-20-8-9-27(23(20)29)13-17-10-15(22(24)25)4-7-21(17)28/h2-7,10-12,20,26,28H,8-9,13H2,1H3,(H3,24,25)/t20-/m0/s1
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3.16n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077206
PNG
(CHEMBL3416861)
Show SMILES Clc1ccc2c(c[nH]c2c1)C(=O)N1CCC2(CC1)OCc1ccccc21
Show InChI InChI=1S/C21H19ClN2O2/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-26-21/h1-6,11-12,23H,7-10,13H2
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4n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50081002
PNG
(4-Amino-3-[3-((S)-7-methoxy-naphthalene-2-sulfonyl...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)NC1CCN(Cc2cc(ccc2N)C(N)=N)C1=O
Show InChI InChI=1S/C23H25N5O4S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)27-21-8-9-28(23(21)29)13-17-10-15(22(25)26)4-7-20(17)24/h2-7,10-12,21,27H,8-9,13,24H2,1H3,(H3,25,26)
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6.31n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19018
PNG
(6-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-3-...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)N(C)C)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2/c1-27(2)14-4-6-15(7-5-14)28-13-12-18-19(21(28)30)29(26-20(18)22(23,24)25)16-8-10-17(31-3)11-9-16/h4-11H,12-13H2,1-3H3
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6.31n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13288
PNG
(Sulfonamidopyrrolidinone 27 | methyl 2-(4-carbamim...)
Show SMILES COC(=O)COc1ccc(cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O)C(N)=N |r|
Show InChI InChI=1S/C26H28N4O7S/c1-35-20-6-3-16-4-7-21(13-18(16)12-20)38(33,34)29-22-9-10-30(26(22)32)14-19-11-17(25(27)28)5-8-23(19)37-15-24(31)36-2/h3-8,11-13,22,29H,9-10,14-15H2,1-2H3,(H3,27,28)/t22-/m0/s1
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7.94n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13668
PNG
(3-Oxybenzamide 54 | 4-chloro-3-[2-(4-chlorophenyl)...)
Show SMILES Clc1ccc(CCOc2cc(ccc2Cl)C(=O)NCC2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C26H27Cl2N3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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12.6n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163460
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(c2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C16H11F3N4OS/c17-16(18,19)10-3-1-2-9(6-10)13-11(7-20)14(22)23-15(12(13)8-21)25-5-4-24/h1-3,6,24H,4-5H2,(H2,22,23)
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14.1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13615
PNG
(3-Oxybenzamide 1 | 4-chloro-3-[2-(5-chloropyridin-...)
Show SMILES Clc1ccc(CCOc2cc(ccc2Cl)C(=O)NCC2CCN(CC2)c2ccncc2)nc1
Show InChI InChI=1S/C25H26Cl2N4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32)
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19.9n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13619
PNG
(3-Oxybenzamide 5 | 3-[2-(4-bromophenyl)ethoxy]-4-c...)
Show SMILES Clc1ccc(cc1OCCc1ccc(Br)cc1)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C26H27BrClN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13618
PNG
(3-Oxybenzamide 4 | 3-[2-(5-chloropyridin-2-yl)etho...)
Show SMILES Fc1ccc(cc1OCCc1ccc(Cl)cn1)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C25H26ClFN4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163452
PNG
(2-Amino-4-(3-fluoro-phenyl)-6-(2-hydroxy-ethylsulf...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(F)c2)c1C#N
Show InChI InChI=1S/C15H11FN4OS/c16-10-3-1-2-9(6-10)13-11(7-17)14(19)20-15(12(13)8-18)22-5-4-21/h1-3,6,21H,4-5H2,(H2,19,20)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163453
PNG
(2-Amino-4-(3-difluoromethoxy-phenyl)-6-(2-hydroxy-...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(OC(F)F)c2)c1C#N
Show InChI InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-2-9(6-10)13-11(7-19)14(21)22-15(12(13)8-20)25-5-4-23/h1-3,6,16,23H,4-5H2,(H2,21,22)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13667
PNG
(3-Oxybenzamide 53 | 4-chloro-3-[2-(2,4-dichlorophe...)
Show SMILES Clc1ccc(CCOc2cc(ccc2Cl)C(=O)NCC2CCN(CC2)c2ccncc2)c(Cl)c1
Show InChI InChI=1S/C26H26Cl3N3O2/c27-21-3-1-19(24(29)16-21)9-14-34-25-15-20(2-4-23(25)28)26(33)31-17-18-7-12-32(13-8-18)22-5-10-30-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,31,33)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13617
PNG
(3-Oxybenzamide 3 | 3-[2-(4-chlorophenyl)ethoxy]-4-...)
Show SMILES Fc1ccc(cc1OCCc1ccc(Cl)cc1)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C26H27ClFN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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45.3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50081006
PNG
(3-[3-((S)-7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)NC1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1S/C23H24N4O4S/c1-31-19-7-5-16-6-8-20(13-18(16)12-19)32(29,30)26-21-9-10-27(23(21)28)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26H,9-10,14H2,1H3,(H3,24,25)
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50.1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13616
PNG
(3-Oxybenzamide 2 | 3-[2-(2,4-dichlorophenyl)ethoxy...)
Show SMILES Fc1ccc(cc1OCCc1ccc(Cl)cc1Cl)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C26H26Cl2FN3O2/c27-21-3-1-19(23(28)16-21)9-14-34-25-15-20(2-4-24(25)29)26(33)31-17-18-7-12-32(13-8-18)22-5-10-30-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H,31,33)
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50.1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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55n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13629
PNG
(3-Oxybenzamide 15 | 3-[2-(4-bromophenyl)ethoxy]-4-...)
Show SMILES Fc1ccc(cc1OCCc1ccc(Br)cc1)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C26H27BrFN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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79.4n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077462
PNG
(CHEMBL3416859)
Show SMILES CCOc1ccc2ccccc2c1C(=O)N1CCC2(CC1)OCc1ccccc21
Show InChI InChI=1S/C25H25NO3/c1-2-28-22-12-11-18-7-3-5-9-20(18)23(22)24(27)26-15-13-25(14-16-26)21-10-6-4-8-19(21)17-29-25/h3-12H,2,13-17H2,1H3
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81n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163462
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-m-tolyl-pyri...)
Show SMILES Cc1cccc(c1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4OS/c1-10-3-2-4-11(7-10)14-12(8-17)15(19)20-16(13(14)9-18)22-6-5-21/h2-4,7,21H,5-6H2,1H3,(H2,19,20)
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81.3n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13620
PNG
(3-Oxybenzamide 6 | 4-chloro-3-[2-(4-fluorophenyl)e...)
Show SMILES Fc1ccc(CCOc2cc(ccc2Cl)C(=O)NCC2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C26H27ClFN3O2/c27-24-6-3-21(17-25(24)33-16-11-19-1-4-22(28)5-2-19)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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100n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13621
PNG
(3-Oxybenzamide 7 | 4-chloro-3-[2-(4-methylphenyl)e...)
Show SMILES Cc1ccc(CCOc2cc(ccc2Cl)C(=O)NCC2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C27H30ClN3O2/c1-20-2-4-21(5-3-20)12-17-33-26-18-23(6-7-25(26)28)27(32)30-19-22-10-15-31(16-11-22)24-8-13-29-14-9-24/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,30,32)
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126n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50307836
PNG
(CHEMBL608559 | Sodium 1-Amino-4-(2-anthracenylamin...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3cc4ccccc4cc3c2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
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150n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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170n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human purified matriptase 2 catalytic domain expressed in HEK293 cells after 20 mins


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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190n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50189306
PNG
(CHEMBL3594083)
Show SMILES NC(=N)c1ccc(NCCCCCCCCNc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C22H32N6/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h7-14,27-28H,1-6,15-16H2,(H3,23,24)(H3,25,26)
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192n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis


Bioorg Med Chem Lett 26: 3741-5 (2016)


BindingDB Entry DOI: 10.7270/Q29025QN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13630
PNG
(3-Oxybenzamide 16 | 4-fluoro-3-[2-(4-fluorophenyl)...)
Show SMILES Fc1ccc(CCOc2cc(ccc2F)C(=O)NCC2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C26H27F2N3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
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200n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13631
PNG
(3-Oxybenzamide 17 | 4-fluoro-3-[2-(4-methylphenyl)...)
Show SMILES Cc1ccc(CCOc2cc(ccc2F)C(=O)NCC2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C27H30FN3O2/c1-20-2-4-21(5-3-20)12-17-33-26-18-23(6-7-25(26)28)27(32)30-19-22-10-15-31(16-11-22)24-8-13-29-14-9-24/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,30,32)
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200n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19015
PNG
(N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(NC(C)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C22H19F3N4O3/c1-13(30)26-14-3-5-15(6-4-14)28-12-11-18-19(21(28)31)29(27-20(18)22(23,24)25)16-7-9-17(32-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,26,30)
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200n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universita£t

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 54: 2944-51 (2011)


Article DOI: 10.1021/jm200026b
BindingDB Entry DOI: 10.7270/Q2ZG6TGM
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50151161
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCC(N(CCCN(CC)CC)C(=O)c1ccc([nH]1)-c1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C28H42N4O2/c1-4-26(27(33)29-23-16-11-8-12-17-23)32(21-13-20-31(5-2)6-3)28(34)25-19-18-24(30-25)22-14-9-7-10-15-22/h7,9-10,14-15,18-19,23,26,30H,4-6,8,11-13,16-17,20-21H2,1-3H3,(H,29,33)
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220n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50324476
PNG
(Benzylsulfonyl-D-arginyl-proline-(2-aminomethyl-5-...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1
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220n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50189311
PNG
(4,4''-(1,2-Phenylenebis(Methylene))Bis(Oxy)Dibenzi...)
Show SMILES NC(=N)c1ccc(OCc2ccccc2COc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C22H22N4O2/c23-21(24)15-5-9-19(10-6-15)27-13-17-3-1-2-4-18(17)14-28-20-11-7-16(8-12-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
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221n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis


Bioorg Med Chem Lett 26: 3741-5 (2016)


BindingDB Entry DOI: 10.7270/Q29025QN
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50189307
PNG
(CHEMBL3594082)
Show SMILES NC(=N)c1ccc(NCCCCCCCNc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C21H30N6/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25)
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244n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis


Bioorg Med Chem Lett 26: 3741-5 (2016)


BindingDB Entry DOI: 10.7270/Q29025QN
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50307835
PNG
(CHEMBL590956 | Sodium 1-amino-4-[4-fluoro-2-carbox...)
Show SMILES Nc1c(cc(Nc2ccc(F)cc2C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)/p-1
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260n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50189311
PNG
(4,4''-(1,2-Phenylenebis(Methylene))Bis(Oxy)Dibenzi...)
Show SMILES NC(=N)c1ccc(OCc2ccccc2COc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C22H22N4O2/c23-21(24)15-5-9-19(10-6-15)27-13-17-3-1-2-4-18(17)14-28-20-11-7-16(8-12-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
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279n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis


Bioorg Med Chem Lett 26: 3741-5 (2016)


BindingDB Entry DOI: 10.7270/Q29025QN
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50151159
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCCCC(N(CCCN(CC)CC)C(=O)c1ccc([nH]1)-c1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C30H46N4O2/c1-4-7-19-28(29(35)31-25-17-12-9-13-18-25)34(23-14-22-33(5-2)6-3)30(36)27-21-20-26(32-27)24-15-10-8-11-16-24/h8,10-11,15-16,20-21,25,28,32H,4-7,9,12-14,17-19,22-23H2,1-3H3,(H,31,35)
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280n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50324477
PNG
(Benzylsulfonyl-D-cyclohexylalanyl-proline-(4-amidi...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
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290n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins


J Med Chem 53: 5523-35 (2010)


Article DOI: 10.1021/jm100183e
BindingDB Entry DOI: 10.7270/Q25B02PD
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077460
PNG
(CHEMBL3416864)
Show SMILES Cc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30N2O2/c1-22-27(25-14-8-9-15-26(25)31(22)21-24-12-6-3-7-13-24)28(32)30-18-16-29(33,17-19-30)20-23-10-4-2-5-11-23/h2-15,33H,16-21H2,1H3
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295n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
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