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Compile Data Set for Download or QSAR

Found 10902 hits with Last Name = 'bach' 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1501
PNG
(4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C27H28N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22,29-30H,2-6,10-11H2,1H3
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 0.00700n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM554
PNG
(5-cyano-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m1/s1
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 0.00700 -63.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM558
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m1/s1
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 0.00800 -62.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50142111
PNG
(1-{4'-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)...)
Show SMILES OC(=O)C1CCN(CC1)c1ccccc1-c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C31H26Cl2N4O4/c32-22-9-11-26(25(17-22)30(39)36-28-12-10-23(33)18-34-28)35-29(38)20-7-5-19(6-8-20)24-3-1-2-4-27(24)37-15-13-21(14-16-37)31(40)41/h1-12,17-18,21H,13-16H2,(H,35,38)(H,40,41)(H,34,36,39)
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 0.0120n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against coagulation factor Xa.

Bioorg Med Chem Lett 14: 983-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.079
BindingDB Entry DOI: 10.7270/Q21V5DF7
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)		BDBM50039623
PNG
((2R,3R)-5-Amino-3-(4-phenyl-piperidin-1-yl)-1,2,3,...)
Show SMILES Nc1cccc2C[C@@H](O)[C@@H](Cc12)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14,22H2/t20-,21-/m1/s1
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 0.0130n/an/an/an/an/an/an/an/a



Institute of Radiopharmaceutical Cancer Research

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles

Eur J Med Chem 100: 50-67 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053910
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-2,5,6,7,8,9-hexah...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCc2oc1=O
Show InChI InChI=1S/C26H26N2O5S/c1-2-21(24-25(29)22-9-4-3-5-10-23(22)33-26(24)30)18-7-6-8-19(15-18)28-34(31,32)20-13-11-17(16-27)12-14-20/h6-8,11-15,21,28-29H,2-5,9-10H2,1H3
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 0.0180n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM557
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m1/s1
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 0.0180 -60.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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 0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]-prazosin as radioligand

J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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 0.0300n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1A

J Med Chem 43: 1586-603 (2000)


BindingDB Entry DOI: 10.7270/Q29C6WNR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM560
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m0/s1
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 0.0320 -59.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM553
PNG
(5-cyano-N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m1/s1
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 0.0400 -58.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50100221
PNG
(7,8-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(OC)c(OC)ccc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland

J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50029464
PNG
(5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
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 0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes

Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50100210
PNG
(6-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
Show InChI InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland

J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
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 0.0440n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)

Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50407974
PNG
(CHEMBL2111883)
Show SMILES CCC(C1C(=O)OC2CCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C24H25N3O5S/c1-2-18(22-23(28)19-8-3-4-9-20(19)32-24(22)29)16-6-5-7-17(12-16)27-33(30,31)21-11-10-15(13-25)14-26-21/h5-7,10-12,14,18-20,22,27H,2-4,8-9H2,1H3
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 0.0500n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319536
PNG
((R)-2-(4-methylpiperidin-1-yl)-6-(2-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)N1CCC(C)CC1 |r|
Show InChI InChI=1S/C22H31N3/c1-17-9-13-25(14-10-17)22-8-6-20-16-19(5-7-21(20)23-22)11-15-24-12-3-4-18(24)2/h5-8,16-18H,3-4,9-15H2,1-2H3/t18-/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)		BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1
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 0.0550n/an/an/an/an/an/an/an/a



Institute of Radiopharmaceutical Cancer Research

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles

Eur J Med Chem 100: 50-67 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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 0.0580n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]-prazosin as radioligand

J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM550
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m1/s1
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 0.0600 -57.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50249120
PNG
(CHEMBL472967 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C22H18Cl2FN5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)
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 0.0600n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)

Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053916
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-5,6,7,8-tetrahydr...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCc2oc1=O
Show InChI InChI=1S/C25H24N2O5S/c1-2-20(23-24(28)21-8-3-4-9-22(21)32-25(23)29)17-6-5-7-18(14-17)27-33(30,31)19-12-10-16(15-26)11-13-19/h5-7,10-14,20,27-28H,2-4,8-9H2,1H3
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 0.0650n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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 0.0700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1d expressed in LTK cell

J Med Chem 43: 1586-603 (2000)


BindingDB Entry DOI: 10.7270/Q29C6WNR
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50283055
PNG
(5-{3-(2-Carboxy-ethyl)-4-[3-(5-ethyl-4'-fluoro-2-h...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc(cc1CCC(O)=O)C#CCCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FO7/c1-2-22-19-26(23-9-12-25(32)13-10-23)27(33)20-29(22)39-17-5-16-38-28-14-8-21(6-3-4-7-30(34)35)18-24(28)11-15-31(36)37/h8-10,12-14,18-20,33H,2,4-5,7,11,15-17H2,1H3,(H,34,35)(H,36,37)
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 0.0730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in human neutrophil

Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50283055
PNG
(5-{3-(2-Carboxy-ethyl)-4-[3-(5-ethyl-4'-fluoro-2-h...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc(cc1CCC(O)=O)C#CCCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FO7/c1-2-22-19-26(23-9-12-25(32)13-10-23)27(33)20-29(22)39-17-5-16-38-28-14-8-21(6-3-4-7-30(34)35)18-24(28)11-15-31(36)37/h8-10,12-14,18-20,33H,2,4-5,7,11,15-17H2,1H3,(H,34,35)(H,36,37)
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 0.0730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes

Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053912
PNG
(5-Cyano-pyridine-2-sulfonic acid {3-[1-(4-hydroxy-...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1)c1c(O)c2CCCc2oc1=O
Show InChI InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3
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 0.0750n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50319536
PNG
((R)-2-(4-methylpiperidin-1-yl)-6-(2-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)N1CCC(C)CC1 |r|
Show InChI InChI=1S/C22H31N3/c1-17-9-13-25(14-10-17)22-8-6-20-16-19(5-7-21(20)23-22)11-15-24-12-3-4-18(24)2/h5-8,16-18H,3-4,9-15H2,1-2H3/t18-/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from rat cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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 0.0800n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)

Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50100229
PNG
(3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]is...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5cc(ccc5c4=O)C#N)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3/c1-31-22-4-2-3-17-18(22)8-6-16-13-27(14-20(16)17)9-10-28-23(29)19-7-5-15(12-25)11-21(19)26-24(28)30/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,26,30)/t16-,20+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland

J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50100214
PNG
(3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]is...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(C)c(C)ccc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O3/c1-15-7-9-20-23(16(15)2)26-25(30)28(24(20)29)12-11-27-13-17-8-10-19-18(21(17)14-27)5-4-6-22(19)31-3/h4-7,9,17,21H,8,10-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland

J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50100238
PNG
(7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1ccc2c(c1)[nH]c(=O)n(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O
Show InChI InChI=1S/C24H27N3O4/c1-30-16-7-9-19-21(12-16)25-24(29)27(23(19)28)11-10-26-13-15-6-8-18-17(20(15)14-26)4-3-5-22(18)31-2/h3-5,7,9,12,15,20H,6,8,10-11,13-14H2,1-2H3,(H,25,29)/t15-,20+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland

J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
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 0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50070300
PNG
(2N-[3-(1-{2-[3-(5-cyano-2-pyridylsulfonamido)pheny...)
Show SMILES CCC(C1C(=O)CC(CC)(OC1=O)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C34H30N6O7S2/c1-3-28(24-7-5-9-26(15-24)39-48(43,44)30-13-11-22(18-35)20-37-30)32-29(41)17-34(4-2,47-33(32)42)25-8-6-10-27(16-25)40-49(45,46)31-14-12-23(19-36)21-38-31/h5-16,20-21,28,32,39-40H,3-4,17H2,1-2H3
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 0.100n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
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 0.100n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319549
PNG
((R)-5-methyl-4-(6-(2-(2-methylpyrrolidin-1-yl)ethy...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1c(C)onc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O/c1-18-7-6-15-29(18)16-14-20-10-12-23-22(17-20)11-13-24(27-23)25-19(2)30-28-26(25)21-8-4-3-5-9-21/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3/t18-/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50142112
PNG
(2'-Dimethylamino-biphenyl-4-carboxylic acid [4-chl...)
Show SMILES CN(C)c1ccccc1-c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C27H22Cl2N4O2/c1-33(2)24-6-4-3-5-21(24)17-7-9-18(10-8-17)26(34)31-23-13-11-19(28)15-22(23)27(35)32-25-14-12-20(29)16-30-25/h3-16H,1-2H3,(H,31,34)(H,30,32,35)
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 0.100n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor X

Bioorg Med Chem Lett 14: 983-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.079
BindingDB Entry DOI: 10.7270/Q21V5DF7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50142139
PNG
(5-Chloro-N-(5-chloro-pyridin-2-yl)-2-{4-[(N-methyl...)
Show SMILES CN(Cc1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)C(N)=N
Show InChI InChI=1S/C22H20Cl2N6O2/c1-30(22(25)26)12-13-2-4-14(5-3-13)20(31)28-18-8-6-15(23)10-17(18)21(32)29-19-9-7-16(24)11-27-19/h2-11H,12H2,1H3,(H3,25,26)(H,28,31)(H,27,29,32)
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 0.100n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X.

Bioorg Med Chem Lett 14: 989-93 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.080
BindingDB Entry DOI: 10.7270/Q2X34WXD
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319552
PNG
((R)-6-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethy...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1sc2ncnn2c1C |r|
Show InChI InChI=1S/C21H23N5S/c1-14-4-3-10-25(14)11-9-16-5-7-18-17(12-16)6-8-19(24-18)20-15(2)26-21(27-20)22-13-23-26/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM556
PNG
(5-cyano-N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m0/s1
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 0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50142125
PNG
(2'-(Acetimidoylamino-methyl)-biphenyl-4-carboxylic...)
Show SMILES CC(N)=NCc1ccccc1-c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 |w:3.3|
Show InChI InChI=1S/C28H23Cl2N5O2/c1-17(31)32-15-20-4-2-3-5-23(20)18-6-8-19(9-7-18)27(36)34-25-12-10-21(29)14-24(25)28(37)35-26-13-11-22(30)16-33-26/h2-14,16H,15H2,1H3,(H2,31,32)(H,34,36)(H,33,35,37)
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 0.100n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against coagulation factor Xa.

Bioorg Med Chem Lett 14: 983-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.079
BindingDB Entry DOI: 10.7270/Q21V5DF7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50142090
PNG
(2'-(N,N-Dimethyl-carbamimidoyl)-biphenyl-4-carboxy...)
Show SMILES CN(C)C(=N)c1ccccc1-c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C28H23Cl2N5O2/c1-35(2)26(31)22-6-4-3-5-21(22)17-7-9-18(10-8-17)27(36)33-24-13-11-19(29)15-23(24)28(37)34-25-14-12-20(30)16-32-25/h3-16,31H,1-2H3,(H,33,36)(H,32,34,37)
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 0.100n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor X

Bioorg Med Chem Lett 14: 983-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.079
BindingDB Entry DOI: 10.7270/Q21V5DF7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50249423
PNG
(CHEMBL515919 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
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 0.105n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)

Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319517
PNG
((R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(pyrazi...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1cnccn1 |r|
Show InChI InChI=1S/C20H22N4/c1-15-3-2-11-24(15)12-8-16-4-6-18-17(13-16)5-7-19(23-18)20-14-21-9-10-22-20/h4-7,9-10,13-15H,2-3,8,11-12H2,1H3/t15-/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319509
PNG
((R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(pyridi...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1cccnc1 |r|
Show InChI InChI=1S/C21H23N3/c1-16-4-3-12-24(16)13-10-17-6-8-20-18(14-17)7-9-21(23-20)19-5-2-11-22-15-19/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3/t16-/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50249298
PNG
(BEVYXXA | CHEMBL512351 | N-(5-chloropyridin-2-yl)-...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
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 0.117n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)

Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50013889
PNG
((5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,...)
Show SMILES CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O |r|
Show InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
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Article
 0.120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes

Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM549
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m1/s1
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 0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319554
PNG
((R)-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-(2-(2...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1c(C)nc2ccccn12 |r|
Show InChI InChI=1S/C24H26N4/c1-17-6-5-13-27(17)15-12-19-8-10-21-20(16-19)9-11-22(26-21)24-18(2)25-23-7-3-4-14-28(23)24/h3-4,7-11,14,16-17H,5-6,12-13,15H2,1-2H3/t17-/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50319538
PNG
((R)-1-(4-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quin...)
Show SMILES C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1ccc(cc1)-n1ccc(=O)cc1 |r|
Show InChI InChI=1S/C27H27N3O/c1-20-3-2-15-29(20)16-12-21-4-10-27-23(19-21)7-11-26(28-27)22-5-8-24(9-6-22)30-17-13-25(31)14-18-30/h4-11,13-14,17-20H,2-3,12,15-16H2,1H3/t20-/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor

Bioorg Med Chem Lett 20: 3295-300 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.045
BindingDB Entry DOI: 10.7270/Q2XW4JZN
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM555
PNG
(5-cyano-N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m0/s1
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 0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
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