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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'rolph' and Initial = 'tp'   
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
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 7n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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n/an/a 7n/an/an/an/a7.5n/a



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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195578
PNG
((2R, 4R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)pheny...)
Show SMILES OC(=O)[C@@H]1CCN([C@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m1/s1
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n/an/a 11n/an/an/an/a7.5n/a



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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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n/an/a 21n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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n/an/a 36n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 48n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195576
PNG
(cis-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H...)
Show SMILES OC(=O)C1CCN(C(C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195579
PNG
((2S,3S)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@H]1CCCN([C@@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m0/s1
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n/an/a 1.10E+3n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195578
PNG
((2R, 4R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)pheny...)
Show SMILES OC(=O)[C@@H]1CCN([C@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m1/s1
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n/an/a 3.70E+3n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195577
PNG
((2S,4S)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@H]1CCN([C@@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m0/s1
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n/an/a 6.50E+3n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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n/an/a 1.60E+4n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195577
PNG
((2S,4S)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@H]1CCN([C@@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m0/s1
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n/an/a 1.90E+4n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195579
PNG
((2S,3S)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@H]1CCCN([C@@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m0/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195576
PNG
(cis-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H...)
Show SMILES OC(=O)C1CCN(C(C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)
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n/an/a 3.60E+4n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394684
PNG
(CHEMBL2165615)
Show SMILES CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
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n/an/an/an/a 188n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394685
PNG
(CHEMBL2165618)
Show SMILES OC(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)cn1 |r|
Show InChI InChI=1S/C17H18F3N5O3/c18-17(19,20)13-8-25(9-23-13)12(5-10-3-1-2-4-10)15(26)24-14-7-21-11(6-22-14)16(27)28/h6-10,12H,1-5H2,(H,27,28)(H,22,24,26)/t12-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394686
PNG
(CHEMBL2165617)
Show SMILES OC(=O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)n1 |r|
Show InChI InChI=1S/C17H20F3N5O3/c18-17(19,20)13-8-24(10-21-13)12(7-11-3-1-2-4-11)16(28)22-14-5-6-25(23-14)9-15(26)27/h5-6,8,10-12H,1-4,7,9H2,(H,26,27)(H,22,23,28)/t12-/m0/s1
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n/an/an/an/a 1.08E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a 190n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394688
PNG
(CHEMBL2165626)
Show SMILES FC(F)(F)c1cn(cn1)[C@@H](CC1CCCC1)C(=O)Nc1ccc(cn1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C18H19F3N8O/c19-18(20,21)14-9-29(10-23-14)13(7-11-3-1-2-4-11)17(30)24-15-6-5-12(8-22-15)16-25-27-28-26-16/h5-6,8-11,13H,1-4,7H2,(H,22,24,30)(H,25,26,27,28)/t13-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394689
PNG
(CHEMBL2165625)
Show SMILES OP(O)(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C17H20F3N4O4P/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H2,26,27,28)/t13-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394690
PNG
(CHEMBL2165624)
Show SMILES OS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C17H19F3N4O4S/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H,26,27,28)/t13-/m0/s1
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n/an/an/an/a 2.49E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394691
PNG
(CHEMBL2165623)
Show SMILES OC(=O)Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C19H21F3N4O3/c20-19(21,22)15-10-26(11-24-15)14(7-12-3-1-2-4-12)18(29)25-16-6-5-13(9-23-16)8-17(27)28/h5-6,9-12,14H,1-4,7-8H2,(H,27,28)(H,23,25,29)/t14-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394692
PNG
(CHEMBL2165622)
Show SMILES OC(=O)c1ccnc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-8-12(17(27)28)5-6-22-15/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394693
PNG
(CHEMBL2165621)
Show SMILES OC(=O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)n1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-22-14)13(8-11-4-1-2-5-11)16(26)24-15-7-3-6-12(23-15)17(27)28/h3,6-7,9-11,13H,1-2,4-5,8H2,(H,27,28)(H,23,24,26)/t13-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394682
PNG
(CHEMBL2165619)
Show SMILES Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C18H21F3N4O/c1-12-6-7-16(22-9-12)24-17(26)14(8-13-4-2-3-5-13)25-10-15(23-11-25)18(19,20)21/h6-7,9-11,13-14H,2-5,8H2,1H3,(H,22,24,26)/t14-/m0/s1
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n/an/an/an/a 114n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394684
PNG
(CHEMBL2165615)
Show SMILES CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
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n/an/an/an/a 900n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394683
PNG
(CHEMBL2165616)
Show SMILES CN(C)C(=O)c1cnc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-25-19(10-23-12)27-21(29)14-6-17-15(5-13(2)31-17)18(7-14)32-20-11-24-16(9-26-20)22(30)28(3)4/h5-11H,1-4H3,(H,25,27,29)
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n/an/an/an/a 212n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394682
PNG
(CHEMBL2165619)
Show SMILES Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C18H21F3N4O/c1-12-6-7-16(22-9-12)24-17(26)14(8-13-4-2-3-5-13)25-10-15(23-11-25)18(19,20)21/h6-7,9-11,13-14H,2-5,8H2,1H3,(H,22,24,26)/t14-/m0/s1
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n/an/an/an/a 153n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a 6.90E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394687
PNG
(CHEMBL2165627)
Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1 |r|
Show InChI InChI=1S/C19H20F3N5O4/c20-19(21,22)14-9-27(10-24-14)13(7-11-3-1-2-4-11)16(28)26-15-6-5-12(8-23-15)25-17(29)18(30)31/h5-6,8-11,13H,1-4,7H2,(H,25,29)(H,30,31)(H,23,26,28)/t13-/m0/s1
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n/an/an/an/a 456n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair