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Compile Data Set for Download or QSAR

Found 322 hits with Last Name = 'beebe' and Initial = 'da'   
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
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in rat plasma


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase III


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DPP3


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of POP


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of FAP


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50338518
PNG
(1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1ncnc(n1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2/t10-,11-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DPP2


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 0.840n/an/an/an/a7.024



Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 46: 2283-6 (2003)


Article DOI: 10.1021/jm034065z
BindingDB Entry DOI: 10.7270/Q2NV9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338507
PNG
((3R,4S)-1-(6-(6,7-dihydroisoxazolo[4,3-c]pyridin-5...)
Show SMILES N[C@H]1CN(C[C@@H]1c1ccccc1)c1cc(ncn1)N1CCc2nocc2C1 |r|
Show InChI InChI=1S/C20H22N6O/c21-17-11-26(10-16(17)14-4-2-1-3-5-14)20-8-19(22-13-23-20)25-7-6-18-15(9-25)12-27-24-18/h1-5,8,12-13,16-17H,6-7,9-11,21H2/t16-,17+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439646
PNG
(CHEMBL2419600 | US8993586, 110)
Show SMILES CCCNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C27H34N6O2/c1-5-12-28-22-9-8-18-6-7-19(15-21(18)29-22)25(35)32-13-10-27(11-14-32)16-20-17-33(26(2,3)4)31-23(20)24(34)30-27/h6-9,15,17H,5,10-14,16H2,1-4H3,(H,28,29)(H,30,34)
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439646
PNG
(CHEMBL2419600 | US8993586, 110)
Show SMILES CCCNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C27H34N6O2/c1-5-12-28-22-9-8-18-6-7-19(15-21(18)29-22)25(35)32-13-10-27(11-14-32)16-20-17-33(26(2,3)4)31-23(20)24(34)30-27/h6-9,15,17H,5,10-14,16H2,1-4H3,(H,28,29)(H,30,34)
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439642
PNG
(CHEMBL2419589 | US8993586, 105)
Show SMILES CN(C)c1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C26H32N6O2/c1-25(2,3)32-16-19-15-26(28-23(33)22(19)29-32)10-12-31(13-11-26)24(34)18-7-6-17-8-9-21(30(4)5)27-20(17)14-18/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,33)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439644
PNG
(CHEMBL2419593 | US8993586, 86)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-16-17(24)12-25-18(16)10-14/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16633
PNG
(6-[(5-fluoro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(F)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9FN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 3n/an/an/an/an/an/a



Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 4n/an/an/an/a7.024



Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 46: 2283-6 (2003)


Article DOI: 10.1021/jm034065z
BindingDB Entry DOI: 10.7270/Q2NV9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439634
PNG
(CHEMBL2419596 | US8993586, 71)
Show SMILES COc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-22(31)21(18)28-30)9-11-29(12-10-25)23(32)17-6-5-16-7-8-20(33-4)26-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,27,31)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50118706
PNG
((S)-1-(4-{2,6-Dimethyl-4-[2-(4-methyl-piperazin-1-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50118710
PNG
(1-(4-{4-[2-(2,4-Dimethyl-imidazol-1-yl)-pyrimidin-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)-n1cc(C)nc1C
Show InChI InChI=1S/C21H28N8O/c1-13-10-28(17(5)24-13)21-23-9-6-18(26-21)27-11-14(2)29(15(3)12-27)19-7-8-22-20(25-19)16(4)30/h6-10,14-16,30H,11-12H2,1-5H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439643
PNG
(CHEMBL2419598 | US8993586, 76)
Show SMILES CNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)21(18)29-31)9-11-30(12-10-25)23(33)17-6-5-16-7-8-20(26-4)27-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439641
PNG
(CHEMBL2419597 | US8993586, 55)
Show SMILES COc1nccc2ccc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-6-5-16-7-10-26-22(33-4)19(16)13-17/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439645
PNG
(CHEMBL2419607)
Show SMILES CCC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3cc(C)c4[nH]nc(C)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C25H32N6O2/c1-6-24(4,5)31-14-18-13-25(26-22(32)21(18)29-31)7-9-30(10-8-25)23(33)17-11-15(2)20-19(12-17)16(3)27-28-20/h11-12,14H,6-10,13H2,1-5H3,(H,26,32)(H,27,28)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439635
PNG
(CHEMBL2419594 | US8993586, 88)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3cnc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439642
PNG
(CHEMBL2419589 | US8993586, 105)
Show SMILES CN(C)c1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C26H32N6O2/c1-25(2,3)32-16-19-15-26(28-23(33)22(19)29-32)10-12-31(13-11-26)24(34)18-7-6-17-8-9-21(30(4)5)27-20(17)14-18/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,33)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16634
PNG
(6-{[3-methyl-5-(trifluoromethyl)-1-benzofuran-2-]s...)
Show SMILES Cc1c(oc2ccc(cc12)C(F)(F)F)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C14H9F3N2O4S/c1-7-9-6-8(14(15,16)17)2-3-10(9)23-13(7)24(21,22)12-5-4-11(20)18-19-12/h2-6H,1H3,(H,18,20)
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Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118709
PNG
(1-{4-[2,6-Dimethyl-4-(4-methyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(C)n1
Show InChI InChI=1S/C16H23N7O/c1-10-7-22(16-19-9-18-13(4)20-16)8-11(2)23(10)14-5-6-17-15(21-14)12(3)24/h5-6,9-12,24H,7-8H2,1-4H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113497
PNG
(1-(4-{(2S,6R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrimidin...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)C(C)=O
Show InChI InChI=1S/C18H24N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-13,25H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5TPQ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16636
PNG
(6-[(5-chloro-3-ethyl-1-benzofuran-2-)sulfonyl]-2,3...)
Show SMILES CCc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C14H11ClN2O4S/c1-2-9-10-7-8(15)3-4-11(10)21-14(9)22(19,20)13-6-5-12(18)16-17-13/h3-7H,2H2,1H3,(H,16,18)
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Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439633
PNG
(CHEMBL2419604)
Show SMILES Cc1n[nH]c2c(C)cc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C24H30N6O2/c1-14-10-16(11-18-15(2)26-27-19(14)18)22(32)29-8-6-24(7-9-29)12-17-13-30(23(3,4)5)28-20(17)21(31)25-24/h10-11,13H,6-9,12H2,1-5H3,(H,25,31)(H,26,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118706
PNG
((S)-1-(4-{2,6-Dimethyl-4-[2-(4-methyl-piperazin-1-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439643
PNG
(CHEMBL2419598 | US8993586, 76)
Show SMILES CNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)21(18)29-31)9-11-30(12-10-25)23(33)17-6-5-16-7-8-20(26-4)27-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439638
PNG
(CHEMBL2419599 | US8993586, 82)
Show SMILES CNc1nccc2ccc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)20(18)29-31)8-11-30(12-9-25)23(33)17-6-5-16-7-10-27-21(26-4)19(16)13-17/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50113497
PNG
(1-(4-{(2S,6R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrimidin...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)C(C)=O
Show InChI InChI=1S/C18H24N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-13,25H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition against human recombinant sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5TPQ
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439639
PNG
(CHEMBL2419591 | US8993586, 64)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]nc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-11-22(24-19(30)17(14)27-29)6-8-28(9-7-22)20(31)13-4-5-16-15(10-13)18(23)26-25-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,30)(H,25,26)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439636
PNG
(CHEMBL2419592 | US8993586, 85)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]cc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-18-16(10-14)17(24)12-25-18/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50118709
PNG
(1-{4-[2,6-Dimethyl-4-(4-methyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(C)n1
Show InChI InChI=1S/C16H23N7O/c1-10-7-22(16-19-9-18-13(4)20-16)8-11(2)23(10)14-5-6-17-15(21-14)12(3)24/h5-6,9-12,24H,7-8H2,1-4H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50118708
PNG
(1-{4-[2,6-Dimethyl-4-(4-phenyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(n1)-c1ccccc1
Show InChI InChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118710
PNG
(1-(4-{4-[2-(2,4-Dimethyl-imidazol-1-yl)-pyrimidin-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)-n1cc(C)nc1C
Show InChI InChI=1S/C21H28N8O/c1-13-10-28(17(5)24-13)21-23-9-6-18(26-21)27-11-14(2)29(15(3)12-27)19-7-8-22-20(25-19)16(4)30/h6-10,14-16,30H,11-12H2,1-5H3/t14-,15+,16-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439644
PNG
(CHEMBL2419593 | US8993586, 86)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-16-17(24)12-25-18(16)10-14/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113491
PNG
(1-(4-{(3S,5R)-4-[2-(1-Hydroxy-ethyl)-pyrimidin-4-y...)
Show SMILES CC(O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)C(C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13?,14?
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5TPQ
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50108732
PNG
(1-{4-[4-(3-Methyl-quinoxalin-2-yl)-piperazin-1-yl]...)
Show SMILES C[C@@H](O)c1nccc(n1)N1CCN(CC1)c1nc2ccccc2nc1C
Show InChI InChI=1S/C19H22N6O/c1-13-19(22-16-6-4-3-5-15(16)21-13)25-11-9-24(10-12-25)17-7-8-20-18(23-17)14(2)26/h3-8,14,26H,9-12H2,1-2H3/t14-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)


J Med Chem 45: 511-28 (2002)


BindingDB Entry DOI: 10.7270/Q2R210QX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338517
PNG
(1-((3S,4S)-4-amino-1-(6-(3,3-difluoropyrrolidin-1-...)
Show SMILES N[C@H]1CN(C[C@@H]1N1CC(F)(F)CCC1=O)c1cc(ncn1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C17H22F4N6O/c18-16(19)2-1-15(28)27(9-16)12-7-26(6-11(12)22)14-5-13(23-10-24-14)25-4-3-17(20,21)8-25/h5,10-12H,1-4,6-9,22H2/t11-,12-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 21: 1810-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.055
BindingDB Entry DOI: 10.7270/Q28W3DM7
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118711
PNG
(1-{4-[4-(4,6-Dimethyl-[1,3,5]triazin-2-yl)-2,6-dim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(C)n1
Show InChI InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118711
PNG
(1-{4-[4-(4,6-Dimethyl-[1,3,5]triazin-2-yl)-2,6-dim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(C)n1
Show InChI InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50113494
PNG
((R)-1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition against human recombinant sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5TPQ
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439626
PNG
(CHEMBL2419610)
Show SMILES CN1C(=O)c2nn(cc2CC11CCN(CC1)C(=O)c1cc(C)c2[nH]nc(C)c2c1)C(C)(C)C
Show InChI InChI=1S/C25H32N6O2/c1-15-11-17(12-19-16(2)26-27-20(15)19)22(32)30-9-7-25(8-10-30)13-18-14-31(24(3,4)5)28-21(18)23(33)29(25)6/h11-12,14H,7-10,13H2,1-6H3,(H,26,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50113496
PNG
((S)-1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against human SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439637
PNG
(CHEMBL2419601)
Show SMILES CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c2n1
Show InChI InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Homo sapiens (Human))
BDBM50108762
PNG
(1-(4-{4-[2-(2-Hydroxy-ethyl)-pyrimidin-4-yl]-2,6-d...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(CCO)n1
Show InChI InChI=1S/C18H26N6O2/c1-12-10-23(16-4-7-19-15(21-16)6-9-25)11-13(2)24(12)17-5-8-20-18(22-17)14(3)26/h4-5,7-8,12-14,25-26H,6,9-11H2,1-3H3/t12-,13+,14-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)


J Med Chem 45: 511-28 (2002)


BindingDB Entry DOI: 10.7270/Q2R210QX
More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118708
PNG
(1-{4-[2,6-Dimethyl-4-(4-phenyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(n1)-c1ccccc1
Show InChI InChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)


BindingDB Entry DOI: 10.7270/Q2V69HZM
More data for this
Ligand-Target Pair
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