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Compile Data Set for Download or QSAR

Found 325 hits with Last Name = 'siegel' and Initial = 'tw'   
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
Aldose reductase


(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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19n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105469
PNG
((S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(2-oxo-...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C34H45N7O5/c1-34(2,3)46-31(43)27(13-8-9-17-35)37-30(42)28(20-22-21-36-25-11-5-4-10-24(22)25)39-32(44)40-18-15-23(16-19-40)41-29-14-7-6-12-26(29)38-33(41)45/h4-7,10-12,14,21,23,27-28,36H,8-9,13,15-20,35H2,1-3H3,(H,37,42)(H,38,45)(H,39,44)/t27-,28+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.420n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.840n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009806
PNG
(CHEMBL20207 | [3-(7-Chloro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cccc(Cl)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-6-3-7-13-17(12)26-15(20-13)9-22-18(25)11-5-2-1-4-10(11)14(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
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 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009763
PNG
(CHEMBL20024 | [3-(4-Fluoro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(F)cccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12FN3O3S/c19-12-6-3-7-14-17(12)20-15(26-14)9-22-18(25)11-5-2-1-4-10(11)13(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006469
PNG
(CHEMBL69956 | [8-Oxo-7-(5-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ncccc12
Show InChI InChI=1S/C18H11F3N4O3S/c19-18(20,21)9-3-4-13-12(6-9)23-14(29-13)8-25-17(28)16-10(2-1-5-22-16)11(24-25)7-15(26)27/h1-6H,7-8H2,(H,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105466
PNG
((S)-6-Amino-2-[(R)-2-[(4-benzenesulfonyl-piperazin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H44N6O6S/c1-32(2,3)44-30(40)27(15-9-10-16-33)35-29(39)28(21-23-22-34-26-14-8-7-13-25(23)26)36-31(41)37-17-19-38(20-18-37)45(42,43)24-11-5-4-6-12-24/h4-8,11-14,22,27-28,34H,9-10,15-21,33H2,1-3H3,(H,35,39)(H,36,41)/t27-,28+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrate


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 3.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(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 3.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glucose.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009781
PNG
(CHEMBL20169 | [3-(5-Bromo-benzothiazol-2-ylmethyl)...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12BrN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50008471
PNG
(CHEMBL143234 | [3-(5,7-Difluoro-benzooxazol-2-ylme...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O4/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105472
PNG
((S)-6-Amino-2-[(R)-2-[(1-benzenesulfonyl-piperidin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H45N5O6S/c1-33(2,3)44-32(41)28(15-9-10-18-34)36-31(40)29(21-24-22-35-27-14-8-7-13-26(24)27)37-30(39)23-16-19-38(20-17-23)45(42,43)25-11-5-4-6-12-25/h4-8,11-14,22-23,28-29,35H,9-10,15-21,34H2,1-3H3,(H,36,40)(H,37,39)/t28-,29+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006475
PNG
(CHEMBL71966 | {1-[3-(2,3-Difluoro-phenyl)-[1,2,4]o...)
Show SMILES Cc1c(C)c(=O)n(Cc2nc(no2)-c2cccc(F)c2F)nc1CC(O)=O
Show InChI InChI=1S/C17H14F2N4O4/c1-8-9(2)17(26)23(21-12(8)6-14(24)25)7-13-20-16(22-27-13)10-4-3-5-11(18)15(10)19/h3-5H,6-7H2,1-2H3,(H,24,25)
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009828
PNG
(CHEMBL20015 | [3-(4-Chloro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(Cl)cccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-6-3-7-14-17(12)20-15(26-14)9-22-18(25)11-5-2-1-4-10(11)13(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009784
PNG
(CHEMBL278991 | [3-(5,7-Dichloro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Cl)cc(Cl)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11Cl2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006459
PNG
(CHEMBL304995 | [3-(5,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2CCCCc12
Show InChI InChI=1S/C18H15F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h5-6H,1-4,7-8H2,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105465
PNG
((4R,8S,11S,17S)-8-(4-Amino-butyl)-17-(2-amino-3-na...)
Show SMILES CC(C)(C)C1N[C@@H](CSSC[C@@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)NC(Cc2cccnc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C1=O)C(=O)NC(Cc1cccc2ccccc12)C(N)=O
Show InChI InChI=1S/C58H70FN11O7S2/c1-58(2,3)51-50(71)44(22-8-9-23-60)66-55(75)47(29-38-31-64-43-21-7-6-20-41(38)43)69-54(74)46(27-35-14-12-24-63-30-35)68-57(77)49(70-53(73)42(61)26-34-13-10-18-39(59)25-34)33-79-78-32-48(65-51)56(76)67-45(52(62)72)28-37-17-11-16-36-15-4-5-19-40(36)37/h4-7,10-21,24-25,30-31,42,44-49,51,64-65H,8-9,22-23,26-29,32-33,60-61H2,1-3H3,(H2,62,72)(H,66,75)(H,67,76)(H,68,77)(H,69,74)(H,70,73)/t42?,44-,45?,46?,47-,48-,49+,51?/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105470
PNG
((S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(4-meth...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H46N6O5/c1-23-12-14-24(15-13-23)31(42)39-17-19-40(20-18-39)33(44)38-29(21-25-22-36-27-10-6-5-9-26(25)27)30(41)37-28(11-7-8-16-35)32(43)45-34(2,3)4/h5-6,9-10,12-15,22,28-29,36H,7-8,11,16-21,35H2,1-4H3,(H,37,41)(H,38,44)/t28-,29+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006470
PNG
(CHEMBL73505 | [5-Chloro-1-(5-fluoro-benzothiazol-2...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)ccc3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H11ClFN3O2S/c18-9-1-3-14-11(5-9)12(7-17(23)24)21-22(14)8-16-20-13-6-10(19)2-4-15(13)25-16/h1-6H,7-8H2,(H,23,24)
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
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 4.80n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006481
PNG
(CHEMBL73560 | [1-(5,7-Difluoro-benzothiazol-2-ylme...)
Show SMILES Cc1c(CC(O)=O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
Show InChI InChI=1S/C16H13F2N3O3S/c1-7-8(2)16(24)21(20-11(7)5-14(22)23)6-13-19-12-4-9(17)3-10(18)15(12)25-13/h3-4H,5-6H2,1-2H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009759
PNG
(CHEMBL20518 | [3-(5-Chloro-7-fluoro-benzothiazol-2...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Cl)cc(F)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11ClFN3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009750
PNG
(CHEMBL282689 | [3-(4,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(F)ccc(F)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O3S/c19-11-5-6-12(20)17-16(11)21-14(27-17)8-23-18(26)10-4-2-1-3-9(10)13(22-23)7-15(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50006471
PNG
(CHEMBL68580 | [4-Oxo-3-(5-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2CCCCc12
Show InChI InChI=1S/C19H16F3N3O3S/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/h5-7H,1-4,8-9H2,(H,26,27)
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009774
PNG
(CHEMBL20161 | [3-(5,7-Dimethyl-benzothiazol-2-ylme...)
Show SMILES Cc1cc(C)c2sc(Cn3nc(CC(O)=O)c4ccccc4c3=O)nc2c1
Show InChI InChI=1S/C20H17N3O3S/c1-11-7-12(2)19-16(8-11)21-17(27-19)10-23-20(26)14-6-4-3-5-13(14)15(22-23)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
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n/an/a 5.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009749
PNG
(CHEMBL416001 | [3-(7-Chloro-5-fluoro-benzothiazol-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(Cl)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11ClFN3O3S/c19-12-5-9(20)6-14-17(12)27-15(21-14)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 6.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009757
PNG
(CHEMBL20637 | [3-(5,7-Difluoro-benzothiazol-2-ylme...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50008441
PNG
(CHEMBL422647 | [4-Oxo-3-(3-o-tolyl-[1,2,4]oxadiazo...)
Show SMILES Cc1ccccc1-c1noc(Cn2nc(CC(O)=O)c3ccccc3c2=O)n1
Show InChI InChI=1S/C20H16N4O4/c1-12-6-2-3-7-13(12)19-21-17(28-23-19)11-24-20(27)15-9-5-4-8-14(15)16(22-24)10-18(25)26/h2-9H,10-11H2,1H3,(H,25,26)
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n/an/a 6.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105469
PNG
((S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(2-oxo-...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C34H45N7O5/c1-34(2,3)46-31(43)27(13-8-9-17-35)37-30(42)28(20-22-21-36-25-11-5-4-10-24(22)25)39-32(44)40-18-15-23(16-19-40)41-29-14-7-6-12-26(29)38-33(41)45/h4-7,10-12,14,21,23,27-28,36H,8-9,13,15-20,35H2,1-3H3,(H,37,42)(H,38,45)(H,39,44)/t27-,28+/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50008480
PNG
(CHEMBL341864 | {3-[3-(2-Bromo-phenyl)-[1,2,4]oxadi...)
Show SMILES OC(=O)Cc1nn(Cc2nc(no2)-c2ccccc2Br)c(=O)c2ccccc12
Show InChI InChI=1S/C19H13BrN4O4/c20-14-8-4-3-7-13(14)18-21-16(28-23-18)10-24-19(27)12-6-2-1-5-11(12)15(22-24)9-17(25)26/h1-8H,9-10H2,(H,25,26)
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009804
PNG
(CHEMBL283996 | [3-(5-Fluoro-benzothiazol-2-ylmethy...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12FN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 6.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105468
PNG
((S)-6-Amino-2-[(R)-2-[(4-benzoyl-piperazine-1-carb...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C33H44N6O5/c1-33(2,3)44-31(42)27(15-9-10-16-34)36-29(40)28(21-24-22-35-26-14-8-7-13-25(24)26)37-32(43)39-19-17-38(18-20-39)30(41)23-11-5-4-6-12-23/h4-8,11-14,22,27-28,35H,9-10,15-21,34H2,1-3H3,(H,36,40)(H,37,43)/t27-,28+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009829
PNG
(CHEMBL20197 | [3-(5-Chloro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Cl)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12ClN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50012764
PNG
((+/-)-6'-chloro-2'-methyl-(2'R,4'S)-spiro[1H,2H-im...)
Show SMILES C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
Show InChI InChI=1S/C11H10ClN3O3/c1-5-3-11(9(16)14-10(17)15-11)7-2-6(12)4-13-8(7)18-5/h2,4-5H,3H2,1H3,(H2,14,15,16,17)/t5-,11+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105471
PNG
((S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(toluen...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
Show InChI InChI=1S/C33H46N6O6S/c1-23-12-14-25(15-13-23)46(43,44)39-19-17-38(18-20-39)32(42)37-29(21-24-22-35-27-10-6-5-9-26(24)27)30(40)36-28(11-7-8-16-34)31(41)45-33(2,3)4/h5-6,9-10,12-15,22,28-29,35H,7-8,11,16-21,34H2,1-4H3,(H,36,40)(H,37,42)/t28-,29+/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells


Bioorg Med Chem Lett 11: 2731-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00568-6
BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009810
PNG
(CHEMBL422927 | [3-(4,5-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(F)c(F)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O3S/c19-11-5-6-13-17(16(11)20)21-14(27-13)8-23-18(26)10-4-2-1-3-9(10)12(22-23)7-15(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009783
PNG
((3-Benzothiazol-2-ylmethyl-6,7-dichloro-4-oxo-3,4-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C18H11Cl2N3O3S/c19-11-5-9-10(6-12(11)20)18(26)23(22-14(9)7-17(24)25)8-16-21-13-3-1-2-4-15(13)27-16/h1-6H,7-8H2,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009814
PNG
(CHEMBL20220 | [4-Oxo-3-(7-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cccc(c3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)12-6-3-7-13-17(12)29-15(23-13)9-25-18(28)11-5-2-1-4-10(11)14(24-25)8-16(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50230363
PNG
(CHEMBL422476)
Show SMILES OC(=O)Cc1nn(Cc2nc(no2)-c2ccccc2F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H13FN4O4/c20-14-8-4-3-7-13(14)18-21-16(28-23-18)10-24-19(27)12-6-2-1-5-11(12)15(22-24)9-17(25)26/h1-8H,9-10H2,(H,25,26)
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n/an/a<10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50229580
PNG
(CHEMBL66920)
Show SMILES OC(=O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1
Show InChI InChI=1S/C14H9F2N3O3S/c15-7-3-9(16)14-10(4-7)17-11(23-14)6-19-12(20)2-1-8(18-19)5-13(21)22/h1-4H,5-6H2,(H,21,22)
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n/an/a<10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50229581
PNG
(CHEMBL69591)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2cccnc12
Show InChI InChI=1S/C17H11FN4O3S/c18-9-3-4-13-11(6-9)20-14(26-13)8-22-17(25)10-2-1-5-19-16(10)12(21-22)7-15(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a<10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009769
PNG
((4-Oxo-3-thiazolo[5,4-b]pyridin-2-ylmethyl-3,4-dih...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cccnc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C17H12N4O3S/c22-15(23)8-13-10-4-1-2-5-11(10)17(24)21(20-13)9-14-19-12-6-3-7-18-16(12)25-14/h1-7H,8-9H2,(H,22,23)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
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 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009775
PNG
((3-Benzothiazol-2-ylmethyl-4-oxo-6-trifluoromethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-11-12(7-10)18(28)25(24-14(11)8-17(26)27)9-16-23-13-3-1-2-4-15(13)29-16/h1-7H,8-9H2,(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50006490
PNG
((+)-(7-Chloro-6-fluoro-4-hydroxy-2-methyl-chroman-...)
Show SMILES C[C@@H]1C[C@@](O)(CC(O)=O)c2cc(F)c(Cl)cc2O1
Show InChI InChI=1S/C12H12ClFO4/c1-6-4-12(17,5-11(15)16)7-2-9(14)8(13)3-10(7)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its inhibitory activity against human placental aldose reductase


J Med Chem 35: 2169-77 (1992)


Article DOI: 10.1021/jm00090a004
BindingDB Entry DOI: 10.7270/Q2833SN9
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009776
PNG
((3-Benzothiazol-2-ylmethyl-7-bromo-4-oxo-3,4-dihyd...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc(Br)cc12
Show InChI InChI=1S/C18H12BrN3O3S/c19-10-5-6-11-12(7-10)14(8-17(23)24)21-22(18(11)25)9-16-20-13-3-1-2-4-15(13)26-16/h1-7H,8-9H2,(H,23,24)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
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