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Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'phillips' and Initial = 'bt'   
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
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404821
PNG
(CHEMBL306465)
Show SMILES Nc1ns(=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
Show InChI InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404823
PNG
(CHEMBL63299)
Show SMILES CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)NC2=N)o1 |t:13|
Show InChI InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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 6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404822
PNG
(CHEMBL8982)
Show SMILES CN(C)Cc1ccc(CSCCNc2ns(=O)nc2N)o1
Show InChI InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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 6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM22568
PNG
(1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-...)
Show SMILES [#6]-[#7]-[#6](-[#7]C#N)=[#7]-[#6]-[#6]-[#16]-[#6]-c1csc(\[#7]=[#6](\[#7])-[#7])n1 |w:6.6|
Show InChI InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
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 32n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070791
PNG
(4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium | CH...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C25H22N2O/c26-23-15-17-27(18-16-23)19-20-11-13-24(14-12-20)28-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,25-26H,19H2/p+1
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 58n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070787
PNG
(4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridi...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H26N2O/c28-25-17-19-29(20-18-25)21-23-11-14-26(15-12-23)30-27(24-9-5-2-6-10-24)16-13-22-7-3-1-4-8-22/h1-12,14-15,17-20,27-28H,13,16,21H2/p+1
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 160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404962
PNG
(CHEMBL33850)
Show SMILES [#6]-[#7]-[#6](-[#6-]-[#7+](-[#8-])=O)=[#7+]-c1cccc(c1)-c1csc(\[#7]=[#6](/[#7])-[#7])n1 |w:7.7|
Show InChI InChI=1S/C13H14N7O2S/c1-16-11(6-20(21)22)17-9-4-2-3-8(5-9)10-7-23-13(18-10)19-12(14)15/h2-7H,1H3,(H,16,17)(H4,14,15,18,19)/q-1/p+1
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 200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404958
PNG
(CHEMBL284743)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1nc(cs1)-c1cccc(-[#7]-c2ns(=O)nc2-[#7])c1
Show InChI InChI=1S/C12H12N8OS2/c13-9-10(20-23(21)19-9)16-7-3-1-2-6(4-7)8-5-22-12(17-8)18-11(14)15/h1-5H,(H2,13,19)(H,16,20)(H4,14,15,17,18)
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 316n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404955
PNG
(CHEMBL441965)
Show SMILES [#6]-[#7]-[#6](-[#7]-c1cccc(c1)-c1csc(\[#7]=[#6](\[#7])-[#7])n1)=[#7]C#N |w:19.21|
Show InChI InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)
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 316n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404956
PNG
(CHEMBL284556)
Show SMILES [#6]-[#7]-c1ns(=O)nc1-[#7]-c1cccc(c1)-c1csc(\[#7]=[#6](/[#7])-[#7])n1
Show InChI InChI=1S/C13H14N8OS2/c1-16-10-11(21-24(22)20-10)17-8-4-2-3-7(5-8)9-6-23-13(18-9)19-12(14)15/h2-6H,1H3,(H,16,20)(H,17,21)(H4,14,15,18,19)
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 398n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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 501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50403559
PNG
(Brumetadina | CIMETIDINE)
Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15|
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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 501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50403559
PNG
(Brumetadina | CIMETIDINE)
Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15|
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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 501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...

J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070786
PNG
(4-Amino-1-(4-benzyloxy-benzyl)-pyridinium | CHEMBL...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H18N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-13,20H,14-15H2/p+1
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 700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404961
PNG
(CHEMBL284379)
Show SMILES Cc1[nH]cnc1-c1cccc(Nc2ns(=O)nc2N)c1
Show InChI InChI=1S/C12H12N6OS/c1-7-10(15-6-14-7)8-3-2-4-9(5-8)16-12-11(13)17-20(19)18-12/h2-6H,1H3,(H2,13,17)(H,14,15)(H,16,18)
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 794n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070793
PNG
((4-Benzhydryloxy-benzyl)-pyridin-4-yl-amine | CHEM...)
Show SMILES C(Nc1ccncc1)c1ccc(OC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)28-24-13-11-20(12-14-24)19-27-23-15-17-26-18-16-23/h1-18,25H,19H2,(H,26,27)
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070790
PNG
((4-Benzyloxy-benzyl)-pyridin-4-yl-amine | CHEMBL47...)
Show SMILES C(Nc1ccncc1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C19H18N2O/c1-2-4-17(5-3-1)15-22-19-8-6-16(7-9-19)14-21-18-10-12-20-13-11-18/h1-13H,14-15H2,(H,20,21)
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 4.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070788
PNG
(CHEMBL48029 | N-(4-(benzyloxy)phenethyl)pyridin-4-...)
Show SMILES C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccncc1
Show InChI InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)
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 7.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070792
PNG
(4-(4-Benzyloxy-benzyl)-phenylamine | CHEMBL45648)
Show SMILES Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19NO/c21-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)22-15-18-4-2-1-3-5-18/h1-13H,14-15,21H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070792
PNG
(4-(4-Benzyloxy-benzyl)-phenylamine | CHEMBL45648)
Show SMILES Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19NO/c21-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)22-15-18-4-2-1-3-5-18/h1-13H,14-15,21H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404957
PNG
(CHEMBL33996)
Show SMILES CNC([CH-][N+]([O-])=O)=[NH+]c1cccc(c1)-c1nc[nH]c1C |w:7.7|
Show InChI InChI=1S/C13H14N5O2/c1-9-13(16-8-15-9)10-4-3-5-11(6-10)17-12(14-2)7-18(19)20/h3-8H,1-2H3,(H,14,17)(H,15,16)/q-1/p+1
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 1.58E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070787
PNG
(4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridi...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H26N2O/c28-25-17-19-29(20-18-25)21-23-11-14-26(15-12-23)30-27(24-9-5-2-6-10-24)16-13-22-7-3-1-4-8-22/h1-12,14-15,17-20,27-28H,13,16,21H2/p+1
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 1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404959
PNG
(CHEMBL33108)
Show SMILES [#6]-[#7]-[#6](-[#6-]-[#7+](-[#8-])=O)=[#7+]-c1ccc(cc1)-c1csc(\[#7]=[#6](\[#7])-[#7])n1 |w:7.7|
Show InChI InChI=1S/C13H14N7O2S/c1-16-11(6-20(21)22)17-9-4-2-8(3-5-9)10-7-23-13(18-10)19-12(14)15/h2-7H,1H3,(H,16,17)(H4,14,15,18,19)/q-1/p+1
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 3.16E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50404960
PNG
(CHEMBL32409)
Show SMILES CNC(Nc1cccc(c1)-c1nc[nH]c1C)=NC#N |w:16.18|
Show InChI InChI=1S/C13H14N6/c1-9-12(18-8-17-9)10-4-3-5-11(6-10)19-13(15-2)16-7-14/h3-6,8H,1-2H3,(H,17,18)(H2,15,16,19)
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 3.98E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium

J Med Chem 26: 140-4 (1983)


BindingDB Entry DOI: 10.7270/Q2R212KZ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070793
PNG
((4-Benzhydryloxy-benzyl)-pyridin-4-yl-amine | CHEM...)
Show SMILES C(Nc1ccncc1)c1ccc(OC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)28-24-13-11-20(12-14-24)19-27-23-15-17-26-18-16-23/h1-18,25H,19H2,(H,26,27)
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 7.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070786
PNG
(4-Amino-1-(4-benzyloxy-benzyl)-pyridinium | CHEMBL...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H18N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-13,20H,14-15H2/p+1
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 7.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070790
PNG
((4-Benzyloxy-benzyl)-pyridin-4-yl-amine | CHEMBL47...)
Show SMILES C(Nc1ccncc1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C19H18N2O/c1-2-4-17(5-3-1)15-22-19-8-6-16(7-9-19)14-21-18-10-12-20-13-11-18/h1-13H,14-15H2,(H,20,21)
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 2.33E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070789
PNG
(1-(4-Benzyloxy-benzyl)-pyridinium | CHEMBL296280)
Show SMILES C(Oc1ccc(C[n+]2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C19H18NO/c1-3-7-18(8-4-1)16-21-19-11-9-17(10-12-19)15-20-13-5-2-6-14-20/h1-14H,15-16H2/q+1
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>5.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070791
PNG
(4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium | CH...)
Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C25H22N2O/c26-23-15-17-27(18-16-23)19-20-11-13-24(14-12-20)28-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,25-26H,19H2/p+1
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 5.17E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070788
PNG
(CHEMBL48029 | N-(4-(benzyloxy)phenethyl)pyridin-4-...)
Show SMILES C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccncc1
Show InChI InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)
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 5.68E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against trypsin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070794
PNG
(1-(4-Benzyloxy-benzyl)-piperidin-4-ylamine | CHEMB...)
Show SMILES NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
Show InChI InChI=1S/C19H24N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-9,18H,10-15,20H2
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 5.81E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 1697-702 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KRN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368446
PNG
(CHEMBL1203299)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccccc4)CC3)CC(=O)c2c1
Show InChI InChI=1S/C22H26N2O4S/c1-29(26,27)23-18-7-8-21-19(15-18)20(25)16-22(28-21)10-13-24(14-11-22)12-9-17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50003331
PNG
(CHEMBL101322 | CHEMBL1204312 | N-[4-oxo-1'-[2-(2-p...)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccccn4)CC3)CC(=O)c2c1
Show InChI InChI=1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368441
PNG
(CHEMBL1203302)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc(cc4)[N+]([O-])=O)CC3)CC(=O)c2c1
Show InChI InChI=1S/C22H25N3O6S/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28/h2-7,14,23H,8-13,15H2,1H3
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n/an/a 900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor determined in a filtration-based assay using [3H]prazosin as ...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368442
PNG
(CHEMBL1203297)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc(cc4)C#N)CC3)CC(=O)c2c1
Show InChI InChI=1S/C23H25N3O4S/c1-31(28,29)25-19-6-7-22-20(14-19)21(27)15-23(30-22)9-12-26(13-10-23)11-8-17-2-4-18(16-24)5-3-17/h2-7,14,25H,8-13,15H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50003335
PNG
(CHEMBL1204345 | CHEMBL129583 | L-691121 | N-[1''-(...)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CC(=O)c2c1
Show InChI InChI=1S/C22H24N4O5S/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18/h2-5,12-13,25H,6-11,14H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368447
PNG
(CHEMBL1203301)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CC(O)c2c1
Show InChI InChI=1S/C22H26N4O5S/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18/h2-5,12-13,20,25,27H,6-11,14H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368445
PNG
(CHEMBL1203300)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CCc2c1
Show InChI InChI=1S/C22H26N4O4S/c1-31(27,28)25-18-3-5-21-17(15-18)6-8-22(29-21)9-12-26(13-10-22)11-7-16-2-4-19-20(14-16)24-30-23-19/h2-5,14-15,25H,6-13H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)		BDBM50368443
PNG
(CHEMBL1203296)
Show SMILES CS(=O)(=O)Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1
Show InChI InChI=1S/C23H29N3O6S2/c1-33(28,29)24-18-5-3-17(4-6-18)9-12-26-13-10-23(11-14-26)16-21(27)20-15-19(25-34(2,30)31)7-8-22(20)32-23/h3-8,15,24-25H,9-14,16H2,1-2H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioli...

J Med Chem 35: 3973-6 (1992)


BindingDB Entry DOI: 10.7270/Q29P327D
More data for this
Ligand-Target Pair