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Compile Data Set for Download or QSAR

Found 489 hits with Last Name = 'reddy' and Initial = 'mr'   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390197
PNG
(CHEMBL1917286)
Show SMILES FCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H25FN2O2/c23-9-14-26-20-7-5-18(6-8-20)16-24-10-12-25(13-11-24)17-21-15-19-3-1-2-4-22(19)27-21/h1-8,15H,9-14,16-17H2
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 0.0500n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390205
PNG
(CHEMBL2069863)
Show SMILES FCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-10-15-27-21-8-6-19(7-9-21)17-25-11-3-12-26(14-13-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
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 0.100n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390207
PNG
(CHEMBL2069865)
Show SMILES FCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C24H29FN2O2/c25-11-3-16-28-22-9-7-20(8-10-22)18-26-12-4-13-27(15-14-26)19-23-17-21-5-1-2-6-24(21)29-23/h1-2,5-10,17H,3-4,11-16,18-19H2
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 0.120n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390206
PNG
(CHEMBL2069864)
Show SMILES CCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C24H30N2O2/c1-2-16-27-22-10-8-20(9-11-22)18-25-12-5-13-26(15-14-25)19-23-17-21-6-3-4-7-24(21)28-23/h3-4,6-11,17H,2,5,12-16,18-19H2,1H3
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 0.152n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50324100
PNG
(CHEMBL1214830 | N-((Benzofuran-2-yl)methyl)-N'-(4'...)
Show SMILES COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C21H24N2O2/c1-24-19-8-6-17(7-9-19)15-22-10-12-23(13-11-22)16-20-14-18-4-2-3-5-21(18)25-20/h2-9,14H,10-13,15-16H2,1H3
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 0.180n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50324097
PNG
(CHEMBL1214831 | N-(Benzofuran-2-ylmethyl)-N'-(4'-e...)
Show SMILES CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H26N2O2/c1-2-25-20-9-7-18(8-10-20)16-23-11-13-24(14-12-23)17-21-15-19-5-3-4-6-22(19)26-21/h3-10,15H,2,11-14,16-17H2,1H3
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 0.180n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390204
PNG
(CHEMBL2069862)
Show SMILES CCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H28N2O2/c1-2-26-21-10-8-19(9-11-21)17-24-12-5-13-25(15-14-24)18-22-16-20-6-3-4-7-23(20)27-22/h3-4,6-11,16H,2,5,12-15,17-18H2,1H3
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 0.194n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390203
PNG
(CHEMBL2069861)
Show SMILES COc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C22H26N2O2/c1-25-20-9-7-18(8-10-20)16-23-11-4-12-24(14-13-23)17-21-15-19-5-2-3-6-22(19)26-21/h2-3,5-10,15H,4,11-14,16-17H2,1H3
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 0.540n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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 1.30n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate after 120 mins

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50068454
PNG
(1-[2-(3-Methoxy-phenyl)-ethyl]-4-(3-phenyl-propyl)...)
Show SMILES COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
Show InChI InChI=1S/C22H30N2O/c1-25-22-11-5-9-21(19-22)12-14-24-17-15-23(16-18-24)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,19H,6,10,12-18H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma1 receptor

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50324086
PNG
(CHEMBL1214893 | N-(Benzofuran-2-ylmethyl)-N'-(4'-(...)
Show SMILES FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-10-3-15-27-21-8-6-19(7-9-21)17-25-11-13-26(14-12-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
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 1.61n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50338990
PNG
(1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...)
Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
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 4.60n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50338990
PNG
(1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...)
Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
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 4.60n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401369
PNG
(CHEMBL2205822)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCCc1cccc(F)c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H24FNO/c22-11-6-3-5-10(8-11)4-1-2-7-23-20-16-12-9-13-15-14(12)17(20)19(15)21(23,24)18(13)16/h3,5-6,8,12-20,24H,1-2,4,7,9H2
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 5.5n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50125096
PNG
(1,4-Dibenzyl-piperazine | 1,4-Dibenzyl-piperazine,...)
Show SMILES C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2
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 5.81n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma1 receptor

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390200
PNG
(CHEMBL2069964)
Show SMILES FCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
Show InChI InChI=1S/C21H23FN2O2/c22-9-12-25-19-7-5-17(6-8-19)14-23-10-11-24(16-23)15-20-13-18-3-1-2-4-21(18)26-20/h1-8,13H,9-12,14-16H2
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 6.45n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401366
PNG
(CHEMBL2205831)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CC1CCCCC1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C18H25NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h8-17,20H,1-7H2
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 6.70n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401370
PNG
(CHEMBL2205821)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H25NO/c23-21-18-13-10-12-14-15(13)19(21)17(14)20(16(12)18)22(21)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-20,23H,4-5,8-10H2
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 10n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50324085
PNG
(CHEMBL1214892 | N-(Benzofuran-2-ylmethyl)-N'-(4'-p...)
Show SMILES CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
Show InChI InChI=1S/C23H28N2O2/c1-2-15-26-21-9-7-19(8-10-21)17-24-11-13-25(14-12-24)18-22-16-20-5-3-4-6-23(20)27-22/h3-10,16H,2,11-15,17-18H2,1H3
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 10.3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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 12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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 12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401368
PNG
(CHEMBL2205813)
Show SMILES COc1cccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)c1OC |TLB:10:21:12.13:19,15:17:12.13:19,THB:11:12:21.17:19,20:21:11.14:9,12:11:21.17:9,14:13:21.17:19,18:17:11.14:9,13:14:21.17:9,8:9:11.14:21.17|
Show InChI InChI=1S/C21H25NO3/c1-24-12-5-3-4-9(20(12)25-2)6-7-22-19-15-10-8-11-14-13(10)16(19)18(14)21(22,23)17(11)15/h3-5,10-11,13-19,23H,6-8H2,1-2H3
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 15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401376
PNG
(CHEMBL2205812)
Show SMILES COc1ccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1 |TLB:9:20:11.12:18,14:16:11.12:18,THB:10:11:20.16:18,19:20:10.13:8,11:10:20.16:8,13:12:20.16:18,17:16:10.13:8,12:13:20.16:8,7:8:10.13:20.16|
Show InChI InChI=1S/C20H23NO2/c1-23-10-4-2-9(3-5-10)6-7-21-19-15-11-8-12-14-13(11)16(19)18(14)20(21,22)17(12)15/h2-5,11-19,22H,6-8H2,1H3
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 15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401371
PNG
(CHEMBL2205820)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCc1cccc(F)c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H22FNO/c21-10-5-1-3-9(7-10)4-2-6-22-19-15-11-8-12-14-13(11)16(19)18(14)20(22,23)17(12)15/h1,3,5,7,11-19,23H,2,4,6,8H2
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 15n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401372
PNG
(CHEMBL2205819)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H23NO/c22-20-17-12-9-11-13-14(12)18(20)16(13)19(15(11)17)21(20)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-19,22H,4,7-9H2
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 17n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM903
PNG
(C-terminal inhibitor 1 | methyl (2S)-2-[(2S)-2-[(4...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |r|
Show InChI InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
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 18 -46.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390199
PNG
(CHEMBL2069963)
Show SMILES CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
Show InChI InChI=1S/C21H24N2O2/c1-2-24-19-9-7-17(8-10-19)14-22-11-12-23(16-22)15-20-13-18-5-3-4-6-21(18)25-20/h3-10,13H,2,11-12,14-16H2,1H3
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 19.3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 20n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390202
PNG
(CHEMBL2069966)
Show SMILES FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
Show InChI InChI=1S/C22H25FN2O2/c23-10-3-13-26-20-8-6-18(7-9-20)15-24-11-12-25(17-24)16-21-14-19-4-1-2-5-22(19)27-21/h1-2,4-9,14H,3,10-13,15-17H2
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 20.8n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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 21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 24n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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 25n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401374
PNG
(CHEMBL2205815)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccc2OCOc2c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C20H21NO3/c22-20-17-10-6-9-13-14(10)18(20)16(13)19(15(9)17)21(20)4-3-8-1-2-11-12(5-8)24-7-23-11/h1-2,5,9-10,13-19,22H,3-4,6-7H2
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 26n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50401377
PNG
(CHEMBL2205835)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccccc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C19H21NO/c21-19-16-11-8-10-12-13(11)17(19)15(12)18(14(10)16)20(19)7-6-9-4-2-1-3-5-9/h1-5,10-18,21H,6-8H2
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 26n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056520
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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 26n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056518
PNG
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 27n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056518
PNG
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 27n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50401376
PNG
(CHEMBL2205812)
Show SMILES COc1ccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1 |TLB:9:20:11.12:18,14:16:11.12:18,THB:10:11:20.16:18,19:20:10.13:8,11:10:20.16:8,13:12:20.16:18,17:16:10.13:8,12:13:20.16:8,7:8:10.13:20.16|
Show InChI InChI=1S/C20H23NO2/c1-23-10-4-2-9(3-5-10)6-7-21-19-15-11-8-12-14-13(11)16(19)18(14)20(21,22)17(12)15/h2-5,11-19,22H,6-8H2,1H3
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 32n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to M1 muscarinic receptor

Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041151
PNG
(CHEMBL15561 | N-((1S,2S)-1-Benzyl-2-hydroxy-4-{[(1...)
Show SMILES O[C@@H](CCC(=O)NC(c1cc2ccccc2[nH]1)c1cccc(c1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(O)=O
Show InChI InChI=1S/C42H38F3N5O6/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)47-34)50-37(52)20-19-36(51)33(21-25-9-2-1-3-10-25)48-38(53)24-35(41(55)56)49-40(54)32-18-17-26-11-4-6-15-30(26)46-32/h1-18,22-23,33,35-36,39,47,51H,19-21,24H2,(H,48,53)(H,49,54)(H,50,52)(H,55,56)/t33-,35?,36-,39?/m0/s1
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 33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease

J Med Chem 37: 1145-52 (1994)


BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM908
PNG
((2S)-N-[(2S,3S)-3-hydroxy-5-({1H-indol-2-yl[3-(tri...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C42H39F3N6O5/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)48-34)51-38(54)20-19-36(52)33(21-25-9-2-1-3-10-25)49-41(56)35(24-37(46)53)50-40(55)32-18-17-26-11-4-6-15-30(26)47-32/h1-18,22-23,33,35-36,39,48,52H,19-21,24H2,(H2,46,53)(H,49,56)(H,50,55)(H,51,54)/t33-,35-,36-,39?/m0/s1
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 33 -44.4n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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 33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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 33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50048867
PNG
(1-Benzyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-naphth...)
Show SMILES COc1cccc2C(CCCN3CCN(Cc4ccccc4)CC3)CCCc12
Show InChI InChI=1S/C25H34N2O/c1-28-25-14-6-12-23-22(10-5-13-24(23)25)11-7-15-26-16-18-27(19-17-26)20-21-8-3-2-4-9-21/h2-4,6,8-9,12,14,22H,5,7,10-11,13,15-20H2,1H3
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 34.4n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to sigma1 receptor

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50012245
PNG
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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 37n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM909
PNG
((2S)-N-[(2S,3S)-3-hydroxy-5-{[1H-indol-2-yl(3-meth...)
Show SMILES Cc1cccc(c1)C(NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C42H42N6O5/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)45-35)48-39(51)21-20-37(49)34(23-27-11-3-2-4-12-27)46-42(53)36(25-38(43)50)47-41(52)33-19-18-28-13-5-7-16-31(28)44-33/h2-19,22,24,34,36-37,40,45,49H,20-21,23,25H2,1H3,(H2,43,50)(H,46,53)(H,47,52)(H,48,51)/t34-,36-,37-,40?/m0/s1
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 39 -44.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041153
PNG
(CHEMBL278413 | N-((1S,2S)-1-Benzyl-2-hydroxy-4-{[(...)
Show SMILES Cc1cccc(c1)C(NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(O)=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C42H41N5O6/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)44-35)47-38(49)21-20-37(48)34(23-27-11-3-2-4-12-27)45-39(50)25-36(42(52)53)46-41(51)33-19-18-28-13-5-7-16-31(28)43-33/h2-19,22,24,34,36-37,40,44,48H,20-21,23,25H2,1H3,(H,45,50)(H,46,51)(H,47,49)(H,52,53)/t34-,36?,37-,40?/m0/s1
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 39n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease

J Med Chem 37: 1145-52 (1994)


BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50390198
PNG
(CHEMBL2069962)
Show SMILES COc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
Show InChI InChI=1S/C20H22N2O2/c1-23-18-8-6-16(7-9-18)13-21-10-11-22(15-21)14-19-12-17-4-2-3-5-20(17)24-19/h2-9,12H,10-11,13-15H2,1H3
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 43n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate

Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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 43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli

J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
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