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Compile Data Set for Download or QSAR

Found 274 hits with Last Name = 'withka' and Initial = 'jm'   
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086603
PNG
(CHEMBL3426241)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C71H93FN14O19/c1-8-42-30-46(105-7)25-26-47(42)43-23-21-41(22-24-43)29-52(63(98)78-50(60(74)95)20-14-17-40-15-10-9-11-16-40)79-64(99)53(32-57(93)94)80-65(100)54(36-87)81-66(101)58(38(2)88)84-69(104)71(6,33-44-18-12-13-19-48(44)72)86-67(102)59(39(3)89)83-55(90)35-76-62(97)51(27-28-56(91)92)82-68(103)70(4,5)85-61(96)49(73)31-45-34-75-37-77-45/h9-13,15-16,18-19,21-26,30,34,37-39,49-54,58-59,87-89H,8,14,17,20,27-29,31-33,35-36,73H2,1-7H3,(H2,74,95)(H,75,77)(H,76,97)(H,78,98)(H,79,99)(H,80,100)(H,81,101)(H,82,103)(H,83,90)(H,84,104)(H,85,96)(H,86,102)(H,91,92)(H,93,94)/t38-,39-,49+,50+,51+,52+,53+,54+,58+,59+,71+/s2
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0.570n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50301953
PNG
((3S,6S,9S,12S,15S,21S)-21-(2-((S)-2-amino-3-(1H-im...)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2C)C(N)=O)cc1
Show InChI InChI=1/C76H94F2N14O19/c1-9-44-31-48(111-8)25-26-50(44)46-23-19-43(20-24-46)30-57(68(104)84-56(65(80)101)29-42-17-21-45(22-18-42)49-14-11-10-13-39(49)2)85-69(105)58(33-62(99)100)86-70(106)59(37-93)87-71(107)63(40(3)94)90-74(110)76(7,34-51-52(77)15-12-16-53(51)78)92-72(108)64(41(4)95)89-60(96)36-82-67(103)55(27-28-61(97)98)88-73(109)75(5,6)91-66(102)54(79)32-47-35-81-38-83-47/h10-26,31,35,38,40-41,54-59,63-64,93-95H,9,27-30,32-34,36-37,79H2,1-8H3,(H2,80,101)(H,81,83)(H,82,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,109)(H,89,96)(H,90,110)(H,91,102)(H,92,108)(H,97,98)(H,99,100)/t40-,41-,54+,55+,56+,57+,58+,59+,63+,64+,76+/s2
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0.660n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086602
PNG
(CHEMBL3426300)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
Show InChI InChI=1/C69H88FIN14O20/c1-8-38-26-42(105-7)18-19-43(38)39-16-13-36(14-17-39)24-49(61(98)77-48(58(73)95)25-37-15-21-52(89)45(71)23-37)78-62(99)50(28-55(93)94)79-63(100)51(32-86)80-64(101)56(34(2)87)83-67(104)69(6,29-40-11-9-10-12-44(40)70)85-65(102)57(35(3)88)82-53(90)31-75-60(97)47(20-22-54(91)92)81-66(103)68(4,5)84-59(96)46(72)27-41-30-74-33-76-41/h9-19,21,23,26,30,33-35,46-51,56-57,86-89H,8,20,22,24-25,27-29,31-32,72H2,1-7H3,(H2,73,95)(H,74,76)(H,75,97)(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,103)(H,82,90)(H,83,104)(H,84,96)(H,85,102)(H,91,92)(H,93,94)/t34-,35-,46+,47+,48+,49+,50+,51+,56+,57+,69+/s2
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6n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086588
PNG
(CHEMBL3426243)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C74H98FN15O17/c1-7-45-35-49(107-6)27-28-50(45)46-25-23-44(24-26-46)34-57(67(101)83-53(63(77)97)22-15-18-43-16-9-8-10-17-43)85-66(100)56-29-31-59(93)79-33-14-13-21-54(69(103)90-74(5,37-47-19-11-12-20-51(47)75)72(106)88-62(42(2)92)70(104)86-58(40-91)68(102)84-56)82-60(94)39-80-65(99)55(30-32-61(95)96)87-71(105)73(3,4)89-64(98)52(76)36-48-38-78-41-81-48/h8-12,16-17,19-20,23-28,35,38,41-42,52-58,62,91-92H,7,13-15,18,21-22,29-34,36-37,39-40,76H2,1-6H3,(H2,77,97)(H,78,81)(H,79,93)(H,80,99)(H,82,94)(H,83,101)(H,84,102)(H,85,100)(H,86,104)(H,87,105)(H,88,106)(H,89,98)(H,90,103)(H,95,96)/t42-,52+,53+,54+,55+,56+,57+,58+,62+,74+/s2
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17n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086599
PNG
(CHEMBL3426297)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52-,53-,54+,55+,56+,60+,71+/s2
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41n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086587
PNG
(CHEMBL3426242)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C73H96FN15O17/c1-7-44-33-48(106-6)27-28-49(44)45-25-23-43(24-26-45)32-55(65(99)82-52(62(76)96)22-15-18-42-16-9-8-10-17-42)83-66(100)56-35-58(92)78-31-14-13-21-53(68(102)89-73(5,36-46-19-11-12-20-50(46)74)71(105)87-61(41(2)91)69(103)85-57(39-90)67(101)84-56)81-59(93)38-79-64(98)54(29-30-60(94)95)86-70(104)72(3,4)88-63(97)51(75)34-47-37-77-40-80-47/h8-12,16-17,19-20,23-28,33,37,40-41,51-57,61,90-91H,7,13-15,18,21-22,29-32,34-36,38-39,75H2,1-6H3,(H2,76,96)(H,77,80)(H,78,92)(H,79,98)(H,81,93)(H,82,99)(H,83,100)(H,84,101)(H,85,103)(H,86,104)(H,87,105)(H,88,97)(H,89,102)(H,94,95)/t41-,51+,52+,53+,54+,55+,56+,57+,61+,73+/s2
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59n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086598
PNG
(CHEMBL3426296)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52+,53-,54+,55+,56+,60+,71+/s2
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130n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086589
PNG
(CHEMBL3426244)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C75H100FN15O17/c1-7-46-36-50(108-6)30-31-51(46)47-28-26-45(27-29-47)35-58(68(102)84-54(64(78)98)23-15-19-44-17-9-8-10-18-44)86-67(101)55-24-16-25-60(94)80-34-14-13-22-56(70(104)91-75(5,38-48-20-11-12-21-52(48)76)73(107)89-63(43(2)93)71(105)87-59(41-92)69(103)85-55)83-61(95)40-81-66(100)57(32-33-62(96)97)88-72(106)74(3,4)90-65(99)53(77)37-49-39-79-42-82-49/h8-12,17-18,20-21,26-31,36,39,42-43,53-59,63,92-93H,7,13-16,19,22-25,32-35,37-38,40-41,77H2,1-6H3,(H2,78,98)(H,79,82)(H,80,94)(H,81,100)(H,83,95)(H,84,102)(H,85,103)(H,86,101)(H,87,105)(H,88,106)(H,89,107)(H,90,99)(H,91,104)(H,96,97)/t43-,53+,54+,55+,56+,57+,58+,59+,63+,75+/s2
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300n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086591
PNG
(CHEMBL3426246)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C74H98FN15O17/c1-7-45-35-49(107-6)27-28-50(45)46-25-23-44(24-26-46)34-57(67(101)83-53(63(77)97)22-15-18-43-16-9-8-10-17-43)85-66(100)54-21-13-14-33-79-59(93)31-29-56(69(103)90-74(5,37-47-19-11-12-20-51(47)75)72(106)88-62(42(2)92)70(104)86-58(40-91)68(102)84-54)82-60(94)39-80-65(99)55(30-32-61(95)96)87-71(105)73(3,4)89-64(98)52(76)36-48-38-78-41-81-48/h8-12,16-17,19-20,23-28,35,38,41-42,52-58,62,91-92H,7,13-15,18,21-22,29-34,36-37,39-40,76H2,1-6H3,(H2,77,97)(H,78,81)(H,79,93)(H,80,99)(H,82,94)(H,83,101)(H,84,102)(H,85,100)(H,86,104)(H,87,105)(H,88,106)(H,89,98)(H,90,103)(H,95,96)/t42-,52+,53+,54+,55+,56+,57+,58+,62+,74+/s2
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UniChem

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Article
PubMed
320n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086595
PNG
(CHEMBL3426293)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C70H89FN14O18S2/c1-5-41-29-45(103-4)22-23-46(41)42-20-18-40(19-21-42)28-52(63(96)78-49(60(73)93)17-11-14-39-12-7-6-8-13-39)80-64(97)53(31-58(91)92)81-65(98)54(35-86)82-68(101)59(38(2)87)84-69(102)70(3,32-43-15-9-10-16-47(43)71)85-67(100)51-26-27-104-105-36-55(83-61(94)48(72)30-44-33-74-37-76-44)66(99)79-50(24-25-57(89)90)62(95)75-34-56(88)77-51/h6-10,12-13,15-16,18-23,29,33,37-38,48-55,59,86-87H,5,11,14,17,24-28,30-32,34-36,72H2,1-4H3,(H2,73,93)(H,74,76)(H,75,95)(H,77,88)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,101)(H,83,94)(H,84,102)(H,85,100)(H,89,90)(H,91,92)/t38-,48+,49+,50+,51-,52+,53+,54+,55-,59+,70+/s2
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550n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086594
PNG
(CHEMBL3426292)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C70H89FN14O18S2/c1-5-41-29-45(103-4)22-23-46(41)42-20-18-40(19-21-42)28-52(63(96)78-49(60(73)93)17-11-14-39-12-7-6-8-13-39)80-64(97)53(31-58(91)92)81-65(98)54(35-86)82-68(101)59(38(2)87)84-69(102)70(3,32-43-15-9-10-16-47(43)71)85-67(100)51-26-27-104-105-36-55(83-61(94)48(72)30-44-33-74-37-76-44)66(99)79-50(24-25-57(89)90)62(95)75-34-56(88)77-51/h6-10,12-13,15-16,18-23,29,33,37-38,48-55,59,86-87H,5,11,14,17,24-28,30-32,34-36,72H2,1-4H3,(H2,73,93)(H,74,76)(H,75,95)(H,77,88)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,101)(H,83,94)(H,84,102)(H,85,100)(H,89,90)(H,91,92)/t38-,48+,49+,50+,51-,52+,53+,54+,55+,59+,70+/s2
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980n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086590
PNG
(CHEMBL3426245)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C73H96FN15O17/c1-7-44-33-48(106-6)27-28-49(44)45-25-23-43(24-26-45)32-55(66(100)82-52(62(76)96)22-15-18-42-16-9-8-10-17-42)84-65(99)53-21-13-14-31-78-58(92)35-56(68(102)89-73(5,36-46-19-11-12-20-50(46)74)71(105)87-61(41(2)91)69(103)85-57(39-90)67(101)83-53)81-59(93)38-79-64(98)54(29-30-60(94)95)86-70(104)72(3,4)88-63(97)51(75)34-47-37-77-40-80-47/h8-12,16-17,19-20,23-28,33,37,40-41,51-57,61,90-91H,7,13-15,18,21-22,29-32,34-36,38-39,75H2,1-6H3,(H2,76,96)(H,77,80)(H,78,92)(H,79,98)(H,81,93)(H,82,100)(H,83,101)(H,84,99)(H,85,103)(H,86,104)(H,87,105)(H,88,97)(H,89,102)(H,94,95)/t41-,51+,52+,53+,54+,55+,56+,57+,61+,73+/s2
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1.20E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086601
PNG
(CHEMBL3426299)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52-,53+,54+,55+,56+,60+,71+/s2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086593
PNG
(CHEMBL3426291)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C69H87FN14O18S2/c1-5-40-27-44(102-4)22-23-45(40)41-20-18-39(19-21-41)26-50(62(95)77-48(59(72)92)17-11-14-38-12-7-6-8-13-38)79-63(96)51(29-57(90)91)80-64(97)52(33-85)81-67(100)58(37(2)86)83-68(101)69(3,30-42-15-9-10-16-46(42)70)84-66(99)54-35-104-103-34-53(82-60(93)47(71)28-43-31-73-36-75-43)65(98)78-49(24-25-56(88)89)61(94)74-32-55(87)76-54/h6-10,12-13,15-16,18-23,27,31,36-37,47-54,58,85-86H,5,11,14,17,24-26,28-30,32-35,71H2,1-4H3,(H2,72,92)(H,73,75)(H,74,94)(H,76,87)(H,77,95)(H,78,98)(H,79,96)(H,80,97)(H,81,100)(H,82,93)(H,83,101)(H,84,99)(H,88,89)(H,90,91)/t37-,47+,48+,49+,50+,51+,52+,53-,54+,58+,69+/s2
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2.40E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086600
PNG
(CHEMBL3426298)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,60+,71+/s2
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3.00E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086592
PNG
(CHEMBL3426247)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C69H87FN14O18S2/c1-5-40-27-44(102-4)22-23-45(40)41-20-18-39(19-21-41)26-50(62(95)77-48(59(72)92)17-11-14-38-12-7-6-8-13-38)79-63(96)51(29-57(90)91)80-64(97)52(33-85)81-67(100)58(37(2)86)83-68(101)69(3,30-42-15-9-10-16-46(42)70)84-66(99)54-35-104-103-34-53(82-60(93)47(71)28-43-31-73-36-75-43)65(98)78-49(24-25-56(88)89)61(94)74-32-55(87)76-54/h6-10,12-13,15-16,18-23,27,31,36-37,47-54,58,85-86H,5,11,14,17,24-26,28-30,32-35,71H2,1-4H3,(H2,72,92)(H,73,75)(H,74,94)(H,76,87)(H,77,95)(H,78,98)(H,79,96)(H,80,97)(H,81,100)(H,82,93)(H,83,101)(H,84,99)(H,88,89)(H,90,91)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,58+,69+/s2
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>3.10E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086597
PNG
(CHEMBL3426295)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C70H89FN14O18S2/c1-5-41-29-45(103-4)22-23-46(41)42-20-18-40(19-21-42)28-52(64(97)78-49(60(73)93)17-11-14-39-12-7-6-8-13-39)81-65(98)53(31-58(91)92)82-66(99)54(35-86)83-68(101)59(38(2)87)84-69(102)70(3,32-43-15-9-10-16-47(43)71)85-67(100)55-36-105-104-27-26-51(79-61(94)48(72)30-44-33-74-37-76-44)63(96)80-50(24-25-57(89)90)62(95)75-34-56(88)77-55/h6-10,12-13,15-16,18-23,29,33,37-38,48-55,59,86-87H,5,11,14,17,24-28,30-32,34-36,72H2,1-4H3,(H2,73,93)(H,74,76)(H,75,95)(H,77,88)(H,78,97)(H,79,94)(H,80,96)(H,81,98)(H,82,99)(H,83,101)(H,84,102)(H,85,100)(H,89,90)(H,91,92)/t38-,48+,49+,50+,51-,52+,53+,54+,55-,59+,70+/s2
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4.80E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50086596
PNG
(CHEMBL3426294)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
Show InChI InChI=1/C70H89FN14O18S2/c1-5-41-29-45(103-4)22-23-46(41)42-20-18-40(19-21-42)28-52(64(97)78-49(60(73)93)17-11-14-39-12-7-6-8-13-39)81-65(98)53(31-58(91)92)82-66(99)54(35-86)83-68(101)59(38(2)87)84-69(102)70(3,32-43-15-9-10-16-47(43)71)85-67(100)55-36-105-104-27-26-51(79-61(94)48(72)30-44-33-74-37-76-44)63(96)80-50(24-25-57(89)90)62(95)75-34-56(88)77-55/h6-10,12-13,15-16,18-23,29,33,37-38,48-55,59,86-87H,5,11,14,17,24-28,30-32,34-36,72H2,1-4H3,(H2,73,93)(H,74,76)(H,75,95)(H,77,88)(H,78,97)(H,79,94)(H,80,96)(H,81,98)(H,82,99)(H,83,101)(H,84,102)(H,85,100)(H,89,90)(H,91,92)/t38-,48+,49+,50+,51+,52+,53+,54+,55-,59+,70+/s2
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>8.00E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand bindin...


J Med Chem 58: 4080-5 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00166
BindingDB Entry DOI: 10.7270/Q2DB83KP
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398610
PNG
(CHEMBL2177470)
Show SMILES CC(C)Oc1cc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
Show InChI InChI=1/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398610
PNG
(CHEMBL2177470)
Show SMILES CC(C)Oc1cc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
Show InChI InChI=1/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398613
PNG
(CHEMBL2177484)
Show SMILES C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)cc1
Show InChI InChI=1/C21H26FN3O3S/c1-16-13-21(10-11-24(16)14-17-6-8-20(26)9-7-17)15-23(2)29(27,28)25(21)19-5-3-4-18(22)12-19/h3-9,12,16,26H,10-11,13-15H2,1-2H3/t16-,21+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50095256
PNG
((6,7-Dimethoxy-quinazolin-4-yl)-(3-ethynyl-4-fluor...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(c3)C#C)c2cc1OC
Show InChI InChI=1S/C18H14FN3O2/c1-4-11-7-12(5-6-14(11)19)22-18-13-8-16(23-2)17(24-3)9-15(13)20-10-21-18/h1,5-10H,2-3H3,(H,20,21,22)
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n/an/a 250n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398613
PNG
(CHEMBL2177484)
Show SMILES C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)cc1
Show InChI InChI=1/C21H26FN3O3S/c1-16-13-21(10-11-24(16)14-17-6-8-20(26)9-7-17)15-23(2)29(27,28)25(21)19-5-3-4-18(22)12-19/h3-9,12,16,26H,10-11,13-15H2,1-2H3/t16-,21+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM4626
PNG
(Anilinoquinazoline deriv. 9 | CHEMBL301018 | N-(3-...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21)
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n/an/a 290n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398614
PNG
(CHEMBL2177483)
Show SMILES CCc1n[nH]c2ccc(CN3CC[C@]4(CN(C)S(=O)(=O)N4c4cccc(F)c4)C[C@@H]3C)cc12
Show InChI InChI=1/C24H30FN5O2S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)33(31,32)30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)/t17-,24+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM4626
PNG
(Anilinoquinazoline deriv. 9 | CHEMBL301018 | N-(3-...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21)
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n/an/a 340n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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n/an/a 340n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398612
PNG
(CHEMBL2177468)
Show SMILES C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)c(Cl)c1
Show InChI InChI=1/C21H25ClFN3O3S/c1-15-12-21(8-9-25(15)13-16-6-7-20(27)19(22)10-16)14-24(2)30(28,29)26(21)18-5-3-4-17(23)11-18/h3-7,10-11,15,27H,8-9,12-14H2,1-2H3/t15-,21+/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50095266
PNG
((3-Chloro-4-fluoro-phenyl)-(6,7-diethoxy-quinazoli...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC
Show InChI InChI=1S/C18H17ClFN3O2/c1-3-24-16-8-12-15(9-17(16)25-4-2)21-10-22-18(12)23-11-5-6-14(20)13(19)7-11/h5-10H,3-4H2,1-2H3,(H,21,22,23)
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n/an/a 530n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
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n/an/a 590n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/s2
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n/an/a 676n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398624
PNG
(CHEMBL2177472)
Show SMILES C[C@H]1C[C@@]2(CNS(=O)(=O)N2c2cccc(F)c2)CCN1Cc1cccc(c1)-c1ccccc1Cl
Show InChI InChI=1/C26H27ClFN3O2S/c1-19-16-26(18-29-34(32,33)31(26)23-9-5-8-22(28)15-23)12-13-30(19)17-20-6-4-7-21(14-20)24-10-2-3-11-25(24)27/h2-11,14-15,19,29H,12-13,16-18H2,1H3/t19-,26+/s2
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n/an/a 710n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50095256
PNG
((6,7-Dimethoxy-quinazolin-4-yl)-(3-ethynyl-4-fluor...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(c3)C#C)c2cc1OC
Show InChI InChI=1S/C18H14FN3O2/c1-4-11-7-12(5-6-14(11)19)22-18-13-8-16(23-2)17(24-3)9-15(13)20-10-21-18/h1,5-10H,2-3H3,(H,20,21,22)
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n/an/a 770n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398615
PNG
(CHEMBL2177482)
Show SMILES C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CCN1Cc1ccc2[nH]ccc2c1
Show InChI InChI=1/C23H27FN4O2S/c1-17-14-23(9-11-27(17)15-18-6-7-22-19(12-18)8-10-25-22)16-26(2)31(29,30)28(23)21-5-3-4-20(24)13-21/h3-8,10,12-13,17,25H,9,11,14-16H2,1-2H3/t17-,23+/s2
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n/an/a 770n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50095259
PNG
((6,7-Dimethoxy-quinazolin-4-yl)-(3-ethynyl-phenyl)...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OC
Show InChI InChI=1S/C18H15N3O2/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h1,5-11H,2-3H3,(H,19,20,21)
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n/an/a 900n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397731
PNG
(CHEMBL2181984)
Show SMILES Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.


Bioorg Med Chem Lett 11: 17-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00586-2
BindingDB Entry DOI: 10.7270/Q2HD7W52
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241197
PNG
(CHEMBL4072209)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1CCN(CCO)CC1
Show InChI InChI=1/C18H24F3N5O2/c1-17(28)2-3-26(12-17)16-13(11-22)14(18(19,20)21)10-15(23-16)25-6-4-24(5-7-25)8-9-27/h10,27-28H,2-9,12H2,1H3/t17-/s2
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n/an/a 1.03E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398614
PNG
(CHEMBL2177483)
Show SMILES CCc1n[nH]c2ccc(CN3CC[C@]4(CN(C)S(=O)(=O)N4c4cccc(F)c4)C[C@@H]3C)cc12
Show InChI InChI=1/C24H30FN5O2S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)33(31,32)30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)/t17-,24+/s2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398611
PNG
(CHEMBL2177469)
Show SMILES CCOc1cc(CN2CC[C@]3(CN(C)S(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
Show InChI InChI=1/C23H30FN3O4S/c1-4-31-22-12-18(8-9-21(22)28)15-26-11-10-23(14-17(26)2)16-25(3)32(29,30)27(23)20-7-5-6-19(24)13-20/h5-9,12-13,17,28H,4,10-11,14-16H2,1-3H3/t17-,23+/s2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA


J Med Chem 55: 9224-39 (2012)


Article DOI: 10.1021/jm3009426
BindingDB Entry DOI: 10.7270/Q22F7PK8
More data for this
Ligand-Target Pair
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