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There are 11 purchasable compounds for target: Alcohol dehydrogenase [NADP ]

Wt: 419.3
BDBM16452Purchase		Wt: 357.3
BDBM16314Purchase		Wt: 236.1
BDBM16312Purchase		Wt: 279.2
BDBM16512Purchase		Wt: 144.2
BDBM50003616Purchase
Wt: 449.2
BDBM50038843Purchase		Wt: 319.3
BDBM50049730Purchase		Wt: 417.4
BDBM50321718Purchase		Wt: 417.4
BDBM50321715Purchase		Wt: 431.4
BDBM50321716Purchase
Wt: 387.3
BDBM50321717Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 16452,16314,16312,16512,50003616,50038843,50049730,50321718,50321715,50321716,50321717   
Target
(Institution)		LigandTarget
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Aldehyde reductase


(Homo sapiens (human))		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 1.94E+3n/an/an/an/a6.637



The Institute for Diabetes Discovery



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

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldehyde reductase


(Homo sapiens (human))		BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against human aldehyde reductase (AHR)

J Med Chem 43: 2479-83 (2000)

More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against human aldehyde reductase (AHR)

J Med Chem 43: 2479-83 (2000)

More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldehyde reductase


(Homo sapiens (human))		BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldehyde reductase


(Homo sapiens (human))		BDBM50321717
PNG
(7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H17N3O4/c1-28-17-9-6-15(7-10-17)24-22-18(21(27)25-20-4-2-3-11-23-20)12-14-5-8-16(26)13-19(14)29-22/h2-13,26H,1H3,(H,23,25,27)/b24-22-
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n/an/a 2.50E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM50321718
PNG
(2-(2,4-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...)
Show SMILES COc1ccc(\N=c2/oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
Show InChI InChI=1S/C23H19N3O5/c1-29-16-8-9-18(20(13-16)30-2)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-19(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-
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n/an/a 3.80E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM50321715
PNG
(2-(2,5-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...)
Show SMILES COc1ccc(OC)c(c1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C23H19N3O5/c1-29-16-8-9-19(30-2)18(13-16)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-20(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM50321716
PNG
(2-(3,4-dimethoxyphenylimino)-7-hydroxy-N-(6-methyl...)
Show SMILES COc1ccc(cc1OC)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1cccc(C)n1
Show InChI InChI=1S/C24H21N3O5/c1-14-5-4-6-22(25-14)27-23(29)18-11-15-7-9-17(28)13-20(15)32-24(18)26-16-8-10-19(30-2)21(12-16)31-3/h4-13,28H,1-3H3,(H,25,27,29)/b26-24-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		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 720n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldehyde reductase


(Homo sapiens (human))		BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 2.60E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde 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 2.70E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of AK1A1

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde reductase


(Homo sapiens (human))		BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry

Citation and Details
More data for this
Ligand-Target Pair
Aldehyde 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 3.86E+4n/an/an/an/a6.637



The Institute for Diabetes Discovery



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

Citation and Details
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 16452,16314,16312,16512,50003616,50038843,50049730,50321718,50321715,50321716,50321717
Cell (A)Syringe (B)Cell
Links		Syringe
Links		Cell + Syr
Links		ΔG°
kcal/mole		-TΔS°
kcal/mole		ΔH°
kcal/mole		log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))		BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)		GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-9.05n/an/a6.65n/a24.9


TBA



Details of this binding reaction

Aldose reductase (AR)

(Homo sapiens (Human))		BDBM16314
JPEG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)		GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.08n/an/a6.66n/a24.9


TBA



Details of this binding reaction

Aldose Reductase (ALR2) Mutant (L300P)

(Homo sapiens (human))		BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)		GoogleScholar
PDB
MMDB
PC cid
PC sid
PDB
-9.297.10-16.46.81824.9


TBA



Details of this binding reaction

Aldose Reductase (ALR2) Mutant (L300P)

(Homo sapiens (human))		BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)		GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-9.241.91-11.26.79824.9


TBA



Details of this binding reaction

Aldose reductase (AR)

(Homo sapiens (Human))		BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)		GoogleScholar
PDB
MMDB
PC cid
PC sid
PDB
-11.26.88-18.08.18824.9


TBA



Details of this binding reaction

Aldose reductase (AR)

(Homo sapiens (Human))		BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)		GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-9.053.32-12.46.65824.9


TBA



Details of this binding reaction