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Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'oostenbrink' and Initial = 'c'   
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
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a 8.20n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 9n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 11.9n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/a 17.2n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 17.2n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410855
PNG
(CIN-QUIN | QUINIDEX | QUINIDINE SULFATE)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 |r,TLB:20:19:12.13:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185249
PNG
(BS 7840 | CHEMBL380748)
Show SMILES CN(C)CCC1(O)c2ccccc2CCc2ccc3ccccc3c12
Show InChI InChI=1S/C23H25NO/c1-24(2)16-15-23(25)21-10-6-4-8-18(21)12-14-19-13-11-17-7-3-5-9-20(17)22(19)23/h3-11,13,25H,12,14-16H2,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 145n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human DAAO


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185254
PNG
(BS 7581 | CHEMBL444541)
Show SMILES CC(Cc1ccccc1)NC1CC2c3c1cccc3CCc1ccccc21
Show InChI InChI=1S/C26H27N/c1-18(16-19-8-3-2-4-9-19)27-25-17-24-22-12-6-5-10-20(22)14-15-21-11-7-13-23(25)26(21)24/h2-13,18,24-25,27H,14-17H2,1H3/q+2
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n/an/a 150n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185248
PNG
(CHEMBL203446 | GBR 12530)
Show SMILES [#6]-[#6]-1-[#6]-2-[#6]-[#6]-[#6]-1-[#6]=[#6](-[#6]-2)\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12 |c:7|
Show InChI InChI=1S/C25H26/c1-17-21-12-13-22(17)15-18(14-21)16-25-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)25/h2-9,14,16-17,21-22H,10-13,15H2,1H3
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n/an/a 210n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185257
PNG
(BS 9106 | CHEMBL206647)
Show SMILES C(CC1c2ccccc2Sc2ccccc12)NCCc1ccccc1
Show InChI InChI=1S/C23H23NS/c1-2-8-18(9-3-1)14-16-24-17-15-19-20-10-4-6-12-22(20)25-23-13-7-5-11-21(19)23/h1-13,19,24H,14-17H2/q+2
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n/an/a 260n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a 473n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a 910n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human DAAO


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50116806
PNG
(1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-(3-p...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCC(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H33F2NO/c30-27-13-9-25(10-14-27)29(26-11-15-28(31)16-12-26)33-22-21-32-19-17-24(18-20-32)8-4-7-23-5-2-1-3-6-23/h1-3,5-6,9-16,24,29H,4,7-8,17-22H2
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n/an/a 1.21E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50366613
PNG
(DEXTROMETHORPHAN)
Show SMILES COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 |r,THB:17:16:5.18.6:8|
Show InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185250
PNG
(3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-...)
Show SMILES CCCCCCCCCCCc1cccn1C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C30H39N/c1-2-3-4-5-6-7-8-9-10-18-27-19-15-24-31(27)30-28-20-13-11-16-25(28)22-23-26-17-12-14-21-29(26)30/h11-17,19-21,24,30H,2-10,18,22-23H2,1H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185251
PNG
(2-(1-hydroxy-3,3-diphenyl-allyl)-3-methyl-3H-imida...)
Show SMILES [#6]-n1ccnc1-[#6](-[#8])\[#6]=[#6](/c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N2O/c1-21-13-12-20-19(21)18(22)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,18,22H,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185255
PNG
(7-methyl-5-pyrrol-1-yl-10,11-dihydro-5H-benzo[4,5]...)
Show SMILES Cc1ccc2CCc3ncccc3C(c2c1)n1cccc1
Show InChI InChI=1S/C19H18N2/c1-14-6-7-15-8-9-18-16(5-4-10-20-18)19(17(15)13-14)21-11-2-3-12-21/h2-7,10-13,19H,8-9H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50370708
PNG
(SPARTEINE)
Show SMILES C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 |r|
Show InChI InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15+
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n/an/a 6.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185253
PNG
(CHEMBL206345 | GBR 13036)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2C=Cc2ccccc12 |c:21|
Show InChI InChI=1S/C24H28NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-12,19-21,24H,13-16H2,1-2H3/q+1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185256
PNG
(2-(5H-dibenzo[a,d]cyclohepten-5-yl)-3-hydroxy-inda...)
Show SMILES OC1C(C2c3ccccc3C=Cc3ccccc23)C(=O)c2ccccc12 |c:11|
Show InChI InChI=1S/C24H18O2/c25-23-19-11-5-6-12-20(19)24(26)22(23)21-17-9-3-1-7-15(17)13-14-16-8-2-4-10-18(16)21/h1-14,21-23,25H
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n/an/a 6.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185258
PNG
(2-bromo-2-(2-ethylphenyl)-2H-indene-1,3-dione | CH...)
Show SMILES CCc1ccccc1C1(Br)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H13BrO2/c1-2-11-7-3-6-10-14(11)17(18)15(19)12-8-4-5-9-13(12)16(17)20/h3-10H,2H2,1H3
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n/an/a 8.30E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185252
PNG
(2-(2-aminophenyl)quinazolin-4-amine | CHEMBL206398)
Show SMILES Nc1ccccc1-c1nc(N)c2ccccc2n1
Show InChI InChI=1S/C14H12N4/c15-11-7-3-1-5-9(11)14-17-12-8-4-2-6-10(12)13(16)18-14/h1-8H,15H2,(H2,16,17,18)
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n/an/a 1.69E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185243
PNG
(5-benzylidene-10,11-dihydro-5H-dibenzo[a,d]cyclohe...)
Show SMILES [#6]-1-[#6]-c2ccccc2\[#6](=[#6]/c2ccccc2)-c2ccccc-12
Show InChI InChI=1S/C22H18/c1-2-8-17(9-3-1)16-22-20-12-6-4-10-18(20)14-15-19-11-5-7-13-21(19)22/h1-13,16H,14-15H2
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Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185242
PNG
(10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridi...)
Show SMILES CCC(=O)ON=C1c2ccccc2CCc2ncccc12 |w:5.4|
Show InChI InChI=1S/C17H16N2O2/c1-2-16(20)21-19-17-13-7-4-3-6-12(13)9-10-15-14(17)8-5-11-18-15/h3-8,11H,2,9-10H2,1H3
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Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
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n/an/a 5.28E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185241
PNG
(2-((phenylimino)methyl)phenol | CHEMBL205927 | GBR...)
Show SMILES Oc1ccccc1\C=N\c1ccccc1
Show InChI InChI=1S/C13H11NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10,15H/b14-10+
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n/an/a>1.00E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/an/a 4.60n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/an/a 7n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 33n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 37n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/an/a 18n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 6n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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Article
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n/an/an/a 3.10n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/an/a 5.5n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/an/a 617n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 14n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
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