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Compile Data Set for Download or QSAR

Found 525 hits with Last Name = 'tyndall' and Initial = 'jd'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))		CHEMBL5266788
PNG
Show SMILES COc1ccc(CN(CCN(C)CCCCCCCCNC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccn2)cc1 |(-6.44,-11.63,;-6.45,-10.08,;-5.11,-9.25,;-3.76,-9.97,;-2.44,-9.15,;-2.44,-7.6,;-1.12,-6.76,;-1.13,-5.22,;.21,-4.38,;1.54,-5.11,;2.87,-4.27,;2.87,-2.71,;4.22,-4.99,;5.53,-4.19,;6.88,-4.92,;8.18,-4.11,;9.55,-4.85,;10.85,-4.04,;12.2,-4.77,;13.51,-3.97,;14.86,-4.69,;16.17,-3.87,;17.52,-4.64,;16.14,-2.29,;14.81,-1.54,;14.78,.02,;16.1,.84,;17.42,.09,;17.45,-1.49,;18.89,.5,;19.98,-.61,;19.35,1.53,;16.06,2.44,;14.75,3.18,;13.42,2.37,;12.08,3.14,;12.07,4.74,;10.72,5.49,;13.39,5.53,;14.72,4.76,;16.03,5.56,;17.37,4.81,;18.66,5.6,;19.98,4.83,;21.31,5.6,;20,3.26,;18.7,2.46,;17.38,3.23,;-2.48,-4.48,;-3.81,-5.32,;-5.16,-4.62,;-5.18,-3.05,;-3.84,-2.21,;-2.51,-2.94,;-3.79,-6.88,;-5.14,-7.69,)|
Show InChI InChI=1S/C45H48N4O7/c1-48(25-26-49(42-11-7-9-22-46-42)30-31-12-17-35(55-2)18-13-31)24-10-6-4-3-5-8-23-47-44(52)32-14-19-36(39(27-32)45(53)54)43-37-20-15-33(50)28-40(37)56-41-29-34(51)16-21-38(41)43/h7,9,11-22,27-29,50H,3-6,8,10,23-26,30H2,1-2H3,(H,47,52)(H,53,54)
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 0.0750n/an/an/an/an/an/an/an/a


TBA

Assay Description
In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-induced depolarization of the isolated rat vagus nerve.

Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50094037
PNG
(2-Furan-2-yl-7-[3-(4-methoxy-phenyl)-propyl]-7H-py...)
Show SMILES COc1ccc(CCCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
Show InChI InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369584
PNG
(CHEMBL1790230)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369584
PNG
(CHEMBL1790230)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease

J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM798
PNG
((2R)-2-[(7S,10S,13S)-7-amino-10-butyl-8,11-dioxo-2...)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2 |r|
Show InChI InChI=1S/C33H51N5O6S/c1-4-5-9-29-33(41)37-30(21-24-10-14-26(15-11-24)44-20-7-6-8-28(35)32(40)36-29)31(39)22-38(19-18-23(2)3)45(42,43)27-16-12-25(34)13-17-27/h10-17,23,28-31,39H,4-9,18-22,34-35H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30-,31+/m0/s1
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 0.310 -56.5n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM797
PNG
((2S)-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminobenzene)(...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H56N6O9S/c1-23(2)17-18-43(53(50,51)29-15-11-27(38)12-16-29)21-33(46)31-20-26-9-13-28(14-10-26)52-19-7-6-8-30(40-36(48)32(22-44)39-25(5)45)35(47)42-34(24(3)4)37(49)41-31/h9-16,23-24,30-34,44,46H,6-8,17-22,38H2,1-5H3,(H,39,45)(H,40,48)(H,41,49)(H,42,47)/t30-,31-,32-,33+,34-/m0/s1
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 0.340 -56.2n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581950
PNG
(CHEMBL4204703)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)|
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 0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142990
PNG
(CHEMBL288836 | N-[(R)-2-Hydroxy-2-((9S,12S)-9-isop...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H45N3O6S/c1-22(2)17-18-34(41(38,39)26-10-6-5-7-11-26)21-28(35)27-20-24-13-15-25(16-14-24)40-19-9-8-12-29(36)33-30(23(3)4)31(37)32-27/h5-7,10-11,13-16,22-23,27-28,30,35H,8-9,12,17-21H2,1-4H3,(H,32,37)(H,33,36)/t27-,28+,30-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581950
PNG
(CHEMBL4204703)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)|
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581955
PNG
(CHEMBL5073669)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581950
PNG
(CHEMBL4204703)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)|
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 0.562n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581950
PNG
(CHEMBL4204703)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)|
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581957
PNG
(CHEMBL5080823)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease

J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370377
PNG
(CHEMBL1790231)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32+,33+,34+,35-,36+,37+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581964
PNG
(CHEMBL5092788)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCC#C
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		CHEMBL5273987
PNG
Show SMILES COc1ccc(CN(CCN(C)CCCCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C34H45N5O3S/c1-37(2)32-15-11-14-31-30(32)13-12-16-33(31)43(40,41)36-23-8-5-6-10-24-38(3)25-26-39(34-17-7-9-22-35-34)27-28-18-20-29(42-4)21-19-28/h7,9,11-22,36H,5-6,8,10,23-27H2,1-4H3
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 0.630n/an/an/an/an/an/an/an/a


TBA

Assay Description
In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-induced depolarization of the isolated rat vagus nerve.

Citation and Details
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM795
PNG
((2R)-2-[(7S,10S,13S)-7-amino-8,11-dioxo-10-(propan...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H49N5O6S/c1-21(2)16-17-37(44(41,42)26-14-10-24(33)11-15-26)20-29(38)28-19-23-8-12-25(13-9-23)43-18-6-5-7-27(34)31(39)36-30(22(3)4)32(40)35-28/h8-15,21-22,27-30,38H,5-7,16-20,33-34H2,1-4H3,(H,35,40)(H,36,39)/t27-,28-,29+,30-/m0/s1
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 0.900 -53.7n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370379
PNG
(CHEMBL1790229)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCC1=O
Show InChI InChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142978
PNG
((S)-11-{(S)-2-[Benzenesulfonyl-(3-methyl-butyl)-am...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H38N4O7S/c1-19(2)14-15-32(40(37,38)22-7-4-3-5-8-22)18-24(33)23-17-20-10-12-21(13-11-20)39-16-6-9-25(34)31-26(27(29)35)28(36)30-23/h3-5,7-8,10-13,19,23-24,26,33H,6,9,14-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,34)/t23-,24+,26-/m0/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142965
PNG
(CHEMBL296937 | Naphthalene-2-sulfonic acid [(S)-2-...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C36H49N3O6S/c1-25(2)19-20-39(46(43,44)31-18-15-28-10-7-8-11-29(28)23-31)24-33(40)32-22-27-13-16-30(17-14-27)45-21-9-5-6-12-34(41)38-35(26(3)4)36(42)37-32/h7-8,10-11,13-18,23,25-26,32-33,35,40H,5-6,9,12,19-22,24H2,1-4H3,(H,37,42)(H,38,41)/t32-,33+,35-/m0/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086884
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-9-oxo-1,8-di...)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c1ccccc21
Show InChI InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086880
PNG
(Proteolytic Enzyme inhibitor)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)COS([O-])(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/p-1/t25-,28+,29+,30-,31-,32+,33-,34+,35-,36+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50268232
PNG
(8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phen...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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 1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581960
PNG
(CHEMBL5074992)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCOCCOCCN=[N+]=[N-]
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 1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581964
PNG
(CHEMBL5092788)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCC#C
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))		BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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 1.55n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human wild type his-tagged PNMT

J Med Chem 48: 7243-52 (2005)


Article DOI: 10.1021/jm050568o
BindingDB Entry DOI: 10.7270/Q2QC049M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581964
PNG
(CHEMBL5092788)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCC#C
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142986
PNG
(CHEMBL295464 | N-[(S)-2-(R)-Hydroxy-2-((S)-10-isop...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H47N3O6S/c1-23(2)18-19-35(42(39,40)27-11-7-5-8-12-27)22-29(36)28-21-25-14-16-26(17-15-25)41-20-10-6-9-13-30(37)34-31(24(3)4)32(38)33-28/h5,7-8,11-12,14-17,23-24,28-29,31,36H,6,9-10,13,18-22H2,1-4H3,(H,33,38)(H,34,37)/t28-,29+,31-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease

J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM796
PNG
(Macrocycle-containing Compound 9b | tert-butyl N-[...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(NC(C)=O)cc1 |r|
Show InChI InChI=1S/C39H59N5O9S/c1-25(2)20-21-44(54(50,51)31-18-14-29(15-19-31)40-27(5)45)24-34(46)33-23-28-12-16-30(17-13-28)52-22-10-9-11-32(42-38(49)53-39(6,7)8)36(47)43-35(26(3)4)37(48)41-33/h12-19,25-26,32-35,46H,9-11,20-24H2,1-8H3,(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t32-,33-,34+,35-/m0/s1
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 2 -51.6n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142974
PNG
(4-Amino-N-sec-butyl-N-[(S)-2-(R)-hydroxy-2-((S)-10...)
Show SMILES CCC(C)N(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C31H46N4O6S/c1-5-22(4)35(42(39,40)26-16-12-24(32)13-17-26)20-28(36)27-19-23-10-14-25(15-11-23)41-18-8-6-7-9-29(37)34-30(21(2)3)31(38)33-27/h10-17,21-22,27-28,30,36H,5-9,18-20,32H2,1-4H3,(H,33,38)(H,34,37)/t22?,27-,28+,30-/m0/s1
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 2n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581961
PNG
(CHEMBL5088372)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCOCCOCCOCCN=[N+]=[N-]
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 2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581959
PNG
(CHEMBL5076192)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCCCCCN=[N+]=[N-]
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 2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581957
PNG
(CHEMBL5080823)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM800
PNG
(Macrocycle-containing Compound 9f | N-[(7S,10S,13S...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2)NC(C)=O |r|
Show InChI InChI=1S/C35H53N5O7S/c1-5-6-9-31-35(44)39-32(33(42)23-40(20-19-24(2)3)48(45,46)29-17-13-27(36)14-18-29)22-26-11-15-28(16-12-26)47-21-8-7-10-30(34(43)38-31)37-25(4)41/h11-18,24,30-33,42H,5-10,19-23,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-,33+/m0/s1
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 2.80 -50.8n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50581959
PNG
(CHEMBL5076192)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCCCCCN=[N+]=[N-]
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 3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142980
PNG
(4-Amino-N-cyclopentyl-N-[(S)-2-(R)-hydroxy-2-((S)-...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(C1CCCC1)S(=O)(=O)c1ccc(N)cc1)cc2
Show InChI InChI=1S/C32H46N4O6S/c1-22(2)31-32(39)34-28(20-23-11-15-26(16-12-23)42-19-7-3-4-10-30(38)35-31)29(37)21-36(25-8-5-6-9-25)43(40,41)27-17-13-24(33)14-18-27/h11-18,22,25,28-29,31,37H,3-10,19-21,33H2,1-2H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
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 3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q7K,L33I,C67B,C95B]


(Human immunodeficiency virus type 1)		BDBM801
PNG
((2S)-2-amino-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminob...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2)NC(=O)[C@@H](N)CO |r|
Show InChI InChI=1S/C36H56N6O8S/c1-4-5-8-30-36(47)41-32(33(44)22-42(19-18-24(2)3)51(48,49)28-16-12-26(37)13-17-28)21-25-10-14-27(15-11-25)50-20-7-6-9-31(35(46)40-30)39-34(45)29(38)23-43/h10-17,24,29-33,43-44H,4-9,18-23,37-38H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)/t29-,30-,31-,32-,33+/m0/s1
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 3 -50.6n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369797
PNG
(CHEMBL1794029)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C39H57N5O7/c1-5-25(4)36-38(48)41-18-8-20-51-29-14-10-26(11-15-29)21-30(37(47)44-36)31(40)23-33(45)32-22-27-12-16-28(17-13-27)50-19-7-6-9-34(46)43-35(24(2)3)39(49)42-32/h10-17,24-25,30-33,35-36,45H,5-9,18-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t25-,30+,31?,32-,33+,35-,36-/m0/s1
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 3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142966
PNG
(4-Amino-N-[(S)-2-(R)-hydroxy-2-((S)-10-isopropyl-8...)
Show SMILES COc1ccc(CCN(C[C@@H](O)[C@@H]2Cc3ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)cc3)S(=O)(=O)c2ccc(N)cc2)cc1
Show InChI InChI=1S/C36H48N4O7S/c1-25(2)35-36(43)38-32(23-27-10-16-30(17-11-27)47-22-6-4-5-7-34(42)39-35)33(41)24-40(21-20-26-8-14-29(46-3)15-9-26)48(44,45)31-18-12-28(37)13-19-31/h8-19,25,32-33,35,41H,4-7,20-24,37H2,1-3H3,(H,38,43)(H,39,42)/t32-,33+,35-/m0/s1
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 3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581961
PNG
(CHEMBL5088372)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCOCCOCCOCCN=[N+]=[N-]
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 3.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581954
PNG
(CHEMBL5087305)
Show SMILES CCCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 3.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumula...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581957
PNG
(CHEMBL5080823)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581960
PNG
(CHEMBL5074992)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCOCCOCCN=[N+]=[N-]
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 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581957
PNG
(CHEMBL5080823)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCN=[N+]=[N-]
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 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581959
PNG
(CHEMBL5076192)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCCCCCN=[N+]=[N-]
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 3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581959
PNG
(CHEMBL5076192)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCCCCCN=[N+]=[N-]
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 3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation coun...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50581958
PNG
(CHEMBL5089483)
Show SMILES CCCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2[nH]c(nc2c1=O)C12CCC(CC1)(CC2)C(=O)NCCCCN=[N+]=[N-]
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 3.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02169
BindingDB Entry DOI: 10.7270/Q23200R3
More data for this
Ligand-Target Pair
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