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Compile Data Set for Download or QSAR

Found 35 hits with Last Name = 'freyer' and Initial = 'aj'   
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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50042185
PNG
(4,5-Bis-benzo[1,3]dioxol-5-ylmethyl-1-methyl-1H-im...)
Show SMILES Cn1c(N)nc(Cc2ccc3OCOc3c2)c1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
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 1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50292405
PNG
(CHEMBL485054 | leucettamidine)
Show SMILES CN1C(=N)N(C)\C(=N\c2nc(Cc3ccc4OCOc4c3)c(Cc3ccc4OCOc4c3)n2C)C1=O
Show InChI InChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24?,28-22+
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 5.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50292406
PNG
(CHEMBL485053 | leucettamine B)
Show SMILES CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O |w:6.6,c:3|
Show InChI InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)
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 1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50260286
PNG
(CHEMBL508746 | cycloaltilisin 6)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-c1c(-[#6]-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8])cc(c(-[#8])c1-[#8])-c1cc(-[#8])c(-[#8])c(-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#6]-[#6]-[#6](=O)-c1ccc(-[#8])cc1-[#8] |w:38.39,8.8|
Show InChI InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12,15,18-19,22-24H2,1-6H3
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n/an/a 98n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay

J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029987
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@H](O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029982
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to Cys)

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029982
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to Cys)

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50260285
PNG
(1-(2,4-dihydroxyphenyl)-3-(2-(3,7-dimethylocta-2,6...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-c1c(-[#6]-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8])ccc(-[#8])c1-[#8] |w:8.8|
Show InChI InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay

J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029982
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1
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n/an/a 410n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to Leu)

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50279762
PNG
((5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |wD:1.0,(11.88,-16.19,;11.86,-14.64,;13.24,-13.98,;13.57,-12.47,;12.6,-11.27,;11.07,-11.28,;10.11,-12.49,;10.46,-13.99,;9.27,-14.97,;7.83,-14.43,;6.62,-15.39,;5.19,-14.85,;6.87,-16.91,;10.3,-9.95,;11.06,-8.61,;10.27,-7.28,;12.6,-8.61,;13.37,-9.95,;14.87,-10.27,;15.02,-11.79,;16.37,-12.56,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029996
PNG
(Acetic acid 2,3,10,10-tetramethyl-6-oxo-8-phenyl-3...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](OC(C)=O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23+/m1/s1
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n/an/a 720n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50042185
PNG
(4,5-Bis-benzo[1,3]dioxol-5-ylmethyl-1-methyl-1H-im...)
Show SMILES Cn1c(N)nc(Cc2ccc3OCOc3c2)c1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
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n/an/a 750n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LTB4 receptor in human U937 cells by whole cell assay

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50260287
PNG
(CHEMBL494579 | cycloaltilisin 7)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]C1([#6])[#8]-c2cc(-[#8])c3-[#6](=O)-[#6]-[#6](-[#8]-c3c2-[#6]=[#6]1)-c1ccc(-[#8])cc1 |c:23|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3
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n/an/a 840n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay

J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50042185
PNG
(4,5-Bis-benzo[1,3]dioxol-5-ylmethyl-1-methyl-1H-im...)
Show SMILES Cn1c(N)nc(Cc2ccc3OCOc3c2)c1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50042185
PNG
(4,5-Bis-benzo[1,3]dioxol-5-ylmethyl-1-methyl-1H-im...)
Show SMILES Cn1c(N)nc(Cc2ccc3OCOc3c2)c1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
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n/an/a 4.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LTB4 receptor in fura-2 loaded human U937 cells assessed as inhibition of LTB4-induced calcium mobilization

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Macrophage scavenger receptor types I and II


(Homo sapiens (Human))		BDBM50292390
PNG
(CHEMBL454185 | Rigidone)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]=[#6](-[#6])-c1c(-[#8])cc(-[#6])c(-[#8])c1-[#8] |w:5.4|
Show InChI InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6-8,16-18H,5H2,1-4H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length MSR1 transfected in HEK293 cells by fluorimetry

J Nat Prod 60: 309-11 (1997)


Article DOI: 10.1021/np960653m
BindingDB Entry DOI: 10.7270/Q2S182HP
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029985
PNG
(6,6,10,11-Tetramethyl-4-phenyl-6H,10H-dipyrano[2,3...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2C=C1C)-c1ccccc1 |c:5,23|
Show InChI InChI=1S/C25H22O4/c1-14-12-19-22(27-15(14)2)17-10-11-25(3,4)29-24(17)21-18(13-20(26)28-23(19)21)16-8-6-5-7-9-16/h5-13,15H,1-4H3/t15-/m1/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029988
PNG
(6,6,10,11-Tetramethyl-4-phenyl-10,11-dihydro-6H-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2C(=O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029992
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@H](O)[C@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50024210
PNG
(1H-indole-3-ethanamine | 2-(1H-indol-3-yl)ethanami...)
Show SMILES NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay

J Nat Prod 65: 628-9 (2002)


BindingDB Entry DOI: 10.7270/Q2B27V1V
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50292405
PNG
(CHEMBL485054 | leucettamidine)
Show SMILES CN1C(=N)N(C)\C(=N\c2nc(Cc3ccc4OCOc4c3)c(Cc3ccc4OCOc4c3)n2C)C1=O
Show InChI InChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24?,28-22+
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n/an/a 1.56E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane

J Nat Prod 56: 116-121 (1993)


Article DOI: 10.1021/np50091a016
BindingDB Entry DOI: 10.7270/Q20K28K5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50260288
PNG
(CHEMBL495256 | Haploscleridamine)
Show SMILES C(C1NCCc2c1[nH]c1ccccc21)c1cnc[nH]1
Show InChI InChI=1S/C15H16N4/c1-2-4-13-11(3-1)12-5-6-17-14(15(12)19-13)7-10-8-16-9-18-10/h1-4,8-9,14,17,19H,5-7H2,(H,16,18)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay

J Nat Prod 65: 628-9 (2002)


BindingDB Entry DOI: 10.7270/Q2B27V1V
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029981
PNG
(12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029986
PNG
(12-(4-Bromo-benzoyl)-6,6,10,11-tetramethyl-4-pheny...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@H]([C@H]1C)C(=O)c1ccc(Br)cc1)-c1ccccc1 |c:5|
Show InChI InChI=1S/C32H27BrO5/c1-17-18(2)36-29-22-14-15-32(3,4)38-30(22)26-23(19-8-6-5-7-9-19)16-24(34)37-31(26)27(29)25(17)28(35)20-10-12-21(33)13-11-20/h5-18,25H,1-4H3/t17-,18+,25-/m0/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029994
PNG
(4-hydroxy-2,3,10,10-tetramethyl-8-phenyl-(2R,3S,4S...)
Show SMILES C[C@H]1Oc2c3[C@@H]4[C@H](Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1)C4(C)C
Show InChI InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Macrophage scavenger receptor types I and II


(Homo sapiens (Human))		BDBM50292391
PNG
((S)-1-methyl-4-(6-methylhept-5-en-2-yl)phenazine-2...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-c1c(-[#8])c(-[#8])c(-[#6])c2nc3ccccc3nc12 |r|
Show InChI InChI=1S/C21H24N2O2/c1-12(2)8-7-9-13(3)17-19-18(14(4)20(24)21(17)25)22-15-10-5-6-11-16(15)23-19/h5-6,8,10-11,13,24-25H,7,9H2,1-4H3/t13-/m0/s1
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n/an/a 7.10E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length MSR1 transfected in HEK293 cells by fluorimetry

J Nat Prod 60: 309-11 (1997)


Article DOI: 10.1021/np960653m
BindingDB Entry DOI: 10.7270/Q2S182HP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))		BDBM50241747
PNG
(3-demethoxy-2alpha,3alpha-methylenedioxyerythrocul...)
Show SMILES COC(=O)c1cc2c(CCN3CCC4=C[C@@H]5OCO[C@@H]5C[C@]234)cc1OC |r,t:13|
Show InChI InChI=1S/C20H23NO5/c1-23-16-7-12-3-5-21-6-4-13-8-17-18(26-11-25-17)10-20(13,21)15(12)9-14(16)19(22)24-2/h7-9,17-18H,3-6,10-11H2,1-2H3/t17-,18+,20-/m0/s1
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n/an/a 7.70E+4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced calcium fluorescence

J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))		BDBM50241746
PNG
(15-amido-3-demethoxy-2alpha,3alpha-methylenedioxye...)
Show SMILES COc1cc2CCN3CCC4=C[C@@H]5OCO[C@@H]5C[C@]34c2cc1C(N)=O |r,t:10|
Show InChI InChI=1S/C19H22N2O4/c1-23-15-6-11-2-4-21-5-3-12-7-16-17(25-10-24-16)9-19(12,21)14(11)8-13(15)18(20)22/h6-8,16-17H,2-5,9-10H2,1H3,(H2,20,22)/t16-,17+,19-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced calcium fluorescence

J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029983
PNG
(3-[7-Hydroxy-5-methoxy-2,2-dimethyl-6-(2-methyl-bu...)
Show SMILES COc1c2C=CC(C)(C)Oc2c(C(=CC(O)=O)c2ccccc2)c(O)c1C(=O)C(C)=CC |w:13.14,30.33,c:4|
Show InChI InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029993
PNG
(3-(5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c(C(=CC(O)=O)c3ccccc3)c(O)c2C(=O)[C@@H]1C |w:14.15,c:5|
Show InChI InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/t13-,14-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029984
PNG
(4-hydroxy-2,3,10,10-tetramethyl-8-phenyl-(2R,3S,4S...)
Show SMILES C[C@H]1Oc2c3[C@H]4[C@@H](Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1)C4(C)C
Show InChI InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029991
PNG
(Acetic acid 2,3,10,10-tetramethyl-6-oxo-8-phenyl-3...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@H](OC(C)=O)[C@@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))		BDBM50241748
PNG
(CHEMBL518059 | dihydro-beta-erythroidine)
Show SMILES CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |r,t:4,11|
Show InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16+/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha3beta4R2 cells assessed as nicotine-induced 86Rb+ efflux

J Nat Prod 69: 1514-6 (2006)


Article DOI: 10.1021/np060291a
BindingDB Entry DOI: 10.7270/Q2445M85
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029995
PNG
(6,6,10,11-Tetramethyl-4-phenyl-10,11-dihydro-6H-di...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2C(=O)[C@H]1C)-c1ccccc1 |c:5|
Show InChI InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50029990
PNG
(3-(5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro...)
Show SMILES C[C@H]1Oc2c3C=CC(C)(C)Oc3c(C(=CC(O)=O)c3ccccc3)c(O)c2C(=O)[C@H]1C |w:14.15,c:5|
Show InChI InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/t13-,14+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals R& D

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay

J Med Chem 36: 4131-8 (1994)


BindingDB Entry DOI: 10.7270/Q269746K
More data for this
Ligand-Target Pair