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Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'bayrakdarian' and Initial = 'm'   
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
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 0.600n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 6n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CC(=O)N1C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a<10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 12n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340753
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CCCN3CCOCC3)Cc3c(Cl)cncc3Cl)CC2)cc1
Show InChI InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a 16n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177433
PNG
(CHEMBL535160 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C24H26N4O5S/c1-15-6-11-21(28-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-22(29)27-14-16-7-9-17(10-8-16)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177436
PNG
(CHEMBL557787 | N-(4-carbamimidoyl-benzyl)-2-[2-hyd...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)
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n/an/a 17n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340743
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccco3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379718
PNG
(CHEMBL2011127)
Show SMILES CC(C)N1Cc2c(nc(nc2N(C)Cc2cc3ccccc3cn2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340744
PNG
(CHEMBL1762699 | N-benzyl-2-(4-(2-(4-chlorophenethy...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C31H34ClN7O/c32-28-8-6-25(7-9-28)12-16-34-31-35-17-13-29(36-31)38-20-18-37(19-21-38)24-30(40)39(22-26-4-2-1-3-5-26)23-27-10-14-33-15-11-27/h1-11,13-15,17H,12,16,18-24H2,(H,34,35,36)
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50235535
PNG
(CHEMBL559192 | N-(4-carbamimidoyl-benzyl)-2-[4-met...)
Show SMILES Cc1ccccc1CCNn1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C25H29N5O2/c1-17-5-3-4-6-20(17)11-13-29-30-14-12-18(2)22(25(30)32)15-23(31)28-16-19-7-9-21(10-8-19)24(26)27/h3-10,12,14,29H,11,13,15-16H2,1-2H3,(H3,26,27)(H,28,31)
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n/an/a 23n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379717
PNG
(CHEMBL2011126)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cc3ccccc3cn2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-21-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(21)27-14-20-12-18-6-4-5-7-19(18)13-26-20/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379716
PNG
(CHEMBL2011125)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340745
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccncc3)Cc3c(Cl)cncc3Cl)CC2)cc1
Show InChI InChI=1S/C30H31Cl3N8O/c31-24-3-1-22(2-4-24)7-11-36-30-37-12-8-28(38-30)40-15-13-39(14-16-40)21-29(42)41(19-23-5-9-34-10-6-23)20-25-26(32)17-35-18-27(25)33/h1-6,8-10,12,17-18H,7,11,13-16,19-21H2,(H,36,37,38)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 25n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177425
PNG
(CHEMBL537420 | N-(4-carbamimidoylbenzyl)-2-(3-(2,5...)
Show SMILES Cc1ccc(C)c(c1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O4S/c1-15-4-5-17(3)22(12-15)34(32,33)29-21-11-6-16(2)20(24(21)31)13-23(30)28-14-18-7-9-19(10-8-18)25(26)27/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30)
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n/an/a 25n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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n/an/a 25n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379714
PNG
(CHEMBL2011123)
Show SMILES CCOc1ccc(cc1F)[C@@H](C)Nc1nc(nc2C(=O)N(Cc12)C(C)C)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H33FN6O3/c1-6-35-21-8-7-18(13-20(21)26)16(4)27-23-19-14-32(15(2)3)24(34)22(19)28-25(29-23)31-11-9-30(10-12-31)17(5)33/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H,27,28,29)/t16-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177421
PNG
(CHEMBL558235 | N-(4-carbamimidoylbenzyl)-2-(3-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O6S/c1-15-4-10-20(29-36(32,33)18-9-11-21(34-2)22(12-18)35-3)24(31)19(15)13-23(30)28-14-16-5-7-17(8-6-16)25(26)27/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30)
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n/an/a 39n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16051
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1
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n/an/a 39n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (Human))		BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 40n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340746
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CC3CCCO3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C29H36ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h3-8,10-12,14,26H,1-2,9,13,15-22H2,(H,32,33,34)
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177419
PNG
(CHEMBL557779 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C24H26N4O5S/c1-15-3-12-21(28-34(31,32)19-10-8-18(33-2)9-11-19)23(30)20(15)13-22(29)27-14-16-4-6-17(7-5-16)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
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n/an/a 50n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 56n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 60n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES CCCCNC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
Show InChI InChI=1S/C29H54N4O5S/c1-8-9-14-30-27(36)22-12-10-11-21(22)26(35)24(16-18(2)3)33-28(37)23(13-15-39-7)32-29(38)25(17-19(4)5)31-20(6)34/h18-19,21-26,35H,8-17H2,1-7H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t21-,22-,23+,24+,25+,26+/m1/s1
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n/an/a 60n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379707
PNG
(CHEMBL2011112)
Show SMILES CC(C)N1Cc2c(nc(nc2NC(C)(C)Cc2ccc(Cl)cc2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H33ClN6O2/c1-16(2)32-15-20-21(23(32)34)27-24(31-12-10-30(11-13-31)17(3)33)28-22(20)29-25(4,5)14-18-6-8-19(26)9-7-18/h6-9,16H,10-15H2,1-5H3,(H,27,28,29)
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n/an/a 61n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379719
PNG
(CHEMBL2011118)
Show SMILES CC(C)N1Cc2c(nc(nc2N[C@H](C)c2ccc(OC(F)(F)F)cc2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C24H29F3N6O3/c1-14(2)33-13-19-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(19)28-15(3)17-5-7-18(8-6-17)36-24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1
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n/an/a 64n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379736
PNG
(CHEMBL2011116)
Show SMILES COc1cc(OC(F)(F)F)ccc1CNc1nc(nc2C(=O)N(Cc12)C(C)C)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H29F3N6O4/c1-14(2)33-13-18-20(22(33)35)29-23(32-9-7-31(8-10-32)15(3)34)30-21(18)28-12-16-5-6-17(11-19(16)36-4)37-24(25,26)27/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,28,29,30)
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379711
PNG
(CHEMBL2011120)
Show SMILES CCOc1ccc(cc1)[C@@H](C)Nc1nc(nc2C(=O)N(Cc12)C(C)C)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H34N6O3/c1-6-34-20-9-7-19(8-10-20)17(4)26-23-21-15-31(16(2)3)24(33)22(21)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,16-17H,6,11-15H2,1-5H3,(H,26,27,28)/t17-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CC(=O)N1C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a 70n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340750
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES CCN(Cc1c(Cl)cncc1Cl)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33)
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n/an/a 77n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177430
PNG
(CHEMBL541383 | N-(4-carbamimidoylbenzyl)-2-(3-(4-c...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H22ClFN4O4S/c1-13-2-8-19(29-34(32,33)20-9-7-16(24)10-18(20)25)22(31)17(13)11-21(30)28-12-14-3-5-15(6-4-14)23(26)27/h2-10,29,31H,11-12H2,1H3,(H3,26,27)(H,28,30)
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n/an/a 82n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340747
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES COCCCN(Cc1ccncc1)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C28H36ClN7O2/c1-38-20-2-15-36(21-24-7-11-30-12-8-24)27(37)22-34-16-18-35(19-17-34)26-10-14-32-28(33-26)31-13-9-23-3-5-25(29)6-4-23/h3-8,10-12,14H,2,9,13,15-22H2,1H3,(H,31,32,33)
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n/an/a 88n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 90n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50235527
PNG
(CHEMBL535639 | N-(4-carbamimidoylbenzyl)-2-(4-meth...)
Show SMILES Cc1ccn(NCCc2ccccc2)c(=O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H27N5O2/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30)
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n/an/a 91n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50235519
PNG
(2-(1-(2,5-dimethylphenethylamino)-4-methyl-2-oxo-1...)
Show SMILES Cc1ccc(C)c(CCNn2ccc(C)c(CC(=O)NCc3ccc(cc3)C(N)=N)c2=O)c1
Show InChI InChI=1S/C26H31N5O2/c1-17-4-5-18(2)22(14-17)10-12-30-31-13-11-19(3)23(26(31)33)15-24(32)29-16-20-6-8-21(9-7-20)25(27)28/h4-9,11,13-14,30H,10,12,15-16H2,1-3H3,(H3,27,28)(H,29,32)
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n/an/a 92n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 18: 1972-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.122
BindingDB Entry DOI: 10.7270/Q2833SV0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177420
PNG
(CHEMBL534714 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H24N4O4S/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28)
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n/an/a 97n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 98n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))		BDBM50340751
PNG
(CHEMBL1762705 | N-((3-bromopyridin-4-yl)methyl)-2-...)
Show SMILES CCN(Cc1ccncc1Br)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C26H31BrClN7O/c1-2-34(18-21-8-10-29-17-23(21)27)25(36)19-33-13-15-35(16-14-33)24-9-12-31-26(32-24)30-11-7-20-3-5-22(28)6-4-20/h3-6,8-10,12,17H,2,7,11,13-16,18-19H2,1H3,(H,30,31,32)
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n/an/a 108n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM423161
PNG
(6-(1,5-dimethyl-6-oxo-3-pyridyl)-8-(2-pyridylmethy...)
Show SMILES Cc1cc(cn(C)c1=O)-c1cc2CCC(=O)Nc2c(NCc2ccccn2)c1
Show InChI InChI=1S/C22H22N4O2/c1-14-9-17(13-26(2)22(14)28)16-10-15-6-7-20(27)25-21(15)19(11-16)24-12-18-5-3-4-8-23-18/h3-5,8-11,13,24H,6-7,12H2,1-2H3,(H,25,27)
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US Patent
n/an/a 110n/an/an/an/an/an/a



Neomed Institute

US Patent


Assay Description
To measure activity of bromodomain inhibitors, a His-epitope tagged BRD4 BD149-170 is purchased from BPS Bioscience. BRD4 binding and inhibition is a...

US Patent US10501438 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R7P
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50379713
PNG
(CHEMBL2011122)
Show SMILES CCOc1ccc(cc1)[C@H](Nc1nc(nc2C(=O)N(Cc12)C(C)C)N1CCN(CC1)C(C)=O)C(F)(F)F
Show InChI InChI=1S/C25H31F3N6O3/c1-5-37-18-8-6-17(7-9-18)21(25(26,27)28)30-22-19-14-34(15(2)3)23(36)20(19)29-24(31-22)33-12-10-32(11-13-33)16(4)35/h6-9,15,21H,5,10-14H2,1-4H3,(H,29,30,31)/t21-/m0/s1
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n/an/a 115n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...

Bioorg Med Chem Lett 22: 2565-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.124
BindingDB Entry DOI: 10.7270/Q29W0GGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177424
PNG
(CHEMBL536280 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H23F3N4O4S/c1-14-5-10-20(31-36(34,35)18-4-2-3-17(11-18)24(25,26)27)22(33)19(14)12-21(32)30-13-15-6-8-16(9-7-15)23(28)29/h2-11,31,33H,12-13H2,1H3,(H3,28,29)(H,30,32)
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n/an/a 120n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))		BDBM50177423
PNG
(CHEMBL540105 | N-(4-carbamimidoylbenzyl)-2-(3-(4-c...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H23ClN4O4S/c1-14-2-11-20(28-33(31,32)18-9-7-17(24)8-10-18)22(30)19(14)12-21(29)27-13-15-3-5-16(6-4-15)23(25)26/h2-11,28,30H,12-13H2,1H3,(H3,25,26)(H,27,29)
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n/an/a 130n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@@H](CN(CC)C1=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
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n/an/a 130n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
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