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Compile Data Set for Download or QSAR

Found 20 hits of ki for UniProtKB: P37268   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Squalene synthase


(Homo sapiens (Human))
BDBM50075719
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(10.63,-1.41,;9.54,-2.5,;9.94,-3.98,;8.86,-5.08,;9.25,-6.57,;7.36,-4.68,;6.27,-5.77,;4.78,-5.38,;4.38,-3.89,;2.9,-3.49,;1.81,-4.59,;.33,-4.19,;-1.17,-3.79,;-2.66,-3.4,;-2.26,-1.9,;-3.89,-4.07,;-4.88,-2.49,;-6.75,-2.53,;-5.51,-1.8,;-3.62,-1.88,;-3.15,-.9,;-4.25,-1.27,;2.22,-6.06,;1.13,-7.15,;-.37,-6.75,;-1.45,-7.84,;3.7,-6.46,)|
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
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43n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against human microsomal quinuclidine squalene synthase (SQS)


Bioorg Med Chem Lett 7: 597-600 (1997)


Article DOI: 10.1016/S0960-894X(97)00053-X
BindingDB Entry DOI: 10.7270/Q2C24WFT
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268627
PNG
(CHEMBL496801 | N-Hydroxy-2-phosphono-5-(3-phenoxyp...)
Show SMILES ONC(=O)C(CCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(18-20)16(25(21,22)23)11-5-7-13-6-4-10-15(12-13)24-14-8-2-1-3-9-14/h1-4,6,8-10,12,16,20H,5,7,11H2,(H,18,19)(H2,21,22,23)/p-2
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300n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268625
PNG
(CHEMBL447414 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C19H24NO5P/c1-19(2,26(22,23)24)18(21)20-13-7-9-15-8-6-12-17(14-15)25-16-10-4-3-5-11-16/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,20,21)(H2,22,23,24)/p-2
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520n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268510
PNG
(CHEMBL495624 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H20NO5P/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22)/p-2
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530n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268509
PNG
(CHEMBL495623 | N-[3-(3-(3,4-Dichlorophenoxy)phenyl...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C17H18Cl2NO5P/c18-15-7-6-14(10-16(15)19)25-13-5-1-3-12(9-13)4-2-8-20-17(21)11-26(22,23)24/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,21)(H2,22,23,24)/p-2
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740n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50388398
PNG
(CHEMBL561057 | SQ-109)
Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 |TLB:18:19:16.17.23:14,23:22:20:16.17.18,13:14:20:16.17.18,13:14:16.17.23:20.19.21,THB:18:17:14:20.19.21,23:17:20:22.14.21,21:19:16:23.22.14,21:22:16:20.18.19,13:14:16:20.18.19,(-5.14,2.27,;-5.13,1.44,;-5.84,1.02,;-4.41,1.04,;-3.7,1.46,;-2.98,1.06,;-2.28,1.48,;-2.29,2.3,;-1.56,1.08,;-.85,1.5,;-.13,1.09,;.58,1.51,;1.3,1.11,;2.04,1.48,;2.72,1.02,;2.74,.22,;2.11,-.47,;2.91,-.24,;3.67,-.52,;4.2,.17,;3.46,-.03,;4.19,.99,;3.44,1.28,;2.89,.61,)|
Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
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740n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human squalene synthase


J Med Chem 55: 4367-72 (2012)


Article DOI: 10.1021/jm300208p
BindingDB Entry DOI: 10.7270/Q2Z320QH
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268566
PNG
(CHEMBL497618 | N-Methyl-N-[3-(3-phenoxyphenyl)prop...)
Show SMILES CN(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C18H22NO5P/c1-19(18(20)14-25(21,22)23)12-6-8-15-7-5-11-17(13-15)24-16-9-3-2-4-10-16/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,21,22,23)/p-2
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1.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268511
PNG
(CHEMBL497634 | N-[3-(3-(4-Chlorophenoxy)phenyl)pro...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H19ClNO5P/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23)/p-2
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1.10E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268562
PNG
(CHEMBL497616 | N-Hydroxy-N-[3-(3-(3,4-dichlorophen...)
Show SMILES ON(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H18Cl2NO6P/c18-15-7-6-14(10-16(15)19)26-13-5-1-3-12(9-13)4-2-8-20(22)17(21)11-27(23,24)25/h1,3,5-7,9-10,22H,2,4,8,11H2,(H2,23,24,25)/p-2
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1.60E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268626
PNG
(CHEMBL524084 | N-[2-(3-Phenoxyphenyl)ethyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H18NO5P/c18-16(12-23(19,20)21)17-10-9-13-5-4-8-15(11-13)22-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,17,18)(H2,19,20,21)/p-2
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6.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268676
PNG
(2-Oxo-6-(4-phenoxyphenyl)hexylphosphonic Acid Dipo...)
Show SMILES [O-]P([O-])(=O)CC(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H21O5P/c19-16(14-24(20,21)22)9-5-4-7-15-8-6-12-18(13-15)23-17-10-2-1-3-11-17/h1-3,6,8,10-13H,4-5,7,9,14H2,(H2,20,21,22)/p-2
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2.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268678
PNG
(CHEMBL525377 | N-Hydroxy-N-[3-(4-methylbiphenyl)pr...)
Show SMILES Cc1ccc(cc1)-c1ccc(CCCN(O)C(=O)CP(O)(O)=O)cc1
Show InChI InChI=1S/C18H22NO5P/c1-14-4-8-16(9-5-14)17-10-6-15(7-11-17)3-2-12-19(21)18(20)13-25(22,23)24/h4-11,21H,2-3,12-13H2,1H3,(H2,22,23,24)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268679
PNG
(CHEMBL523897 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H19NO4/c20-17(13-18(21)22)19-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,19,20)(H,21,22)/p-1
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268563
PNG
(CHEMBL497617 | N-Hydroxy-N-[3-(3-phenoxyphenyl)pro...)
Show SMILES ON(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(13-25(21,22)23)18(20)11-5-7-14-6-4-10-16(12-14)24-15-8-2-1-3-9-15/h1-4,6,8-10,12,20H,5,7,11,13H2,(H2,21,22,23)/p-2
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3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268677
PNG
(CHEMBL498628 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CS(=O)(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H20NO6PS/c18-24(19,20)13-25(21,22)17-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12,17H,5,7,11,13H2,(H2,18,19,20)/p-2
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268629
PNG
(3-(3-Phenoxyphenyl)propyl Phosphonoacetate Dipotas...)
Show SMILES [O-]P([O-])(=O)CC(=O)OCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19O6P/c18-17(13-24(19,20)21)22-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H2,19,20,21)/p-2
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268512
PNG
(3-(3-Phenoxyphenyl)propylphosphinylmethylphosphoni...)
Show SMILES [O-]P([O-])(=O)CP([O-])(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H22O6P2/c18-24(19,14-25(20,21)22)12-5-4-7-15-8-6-11-17(13-15)23-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,18,19)(H2,20,21,22)/p-3
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268565
PNG
(CHEMBL497410 | N-[3-(3-Phenoxyphenyl)propyl]sulfoa...)
Show SMILES OS(=O)(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19NO5S/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H,20,21,22)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268564
PNG
(CHEMBL497815 | N-[3-(4-Biphenyl)propyl]phosphonoac...)
Show SMILES OP(O)(=O)CC(=O)NCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H20NO4P/c19-17(13-23(20,21)22)18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50268628
PNG
(CHEMBL496802 | N-[4-(3-Phenoxyphenyl)butyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H22NO5P/c20-18(14-25(21,22)23)19-12-5-4-7-15-8-6-11-17(13-15)24-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,19,20)(H2,21,22,23)/p-2
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair