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Compile Data Set for Download or QSAR

Found 1067 hits with Last Name = 'brown' and Initial = 'dg'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130561
PNG
((R)-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dime...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C28H39N3O2/c1-19(2)26(30-27(33)25-14-21-8-5-6-9-22(21)16-29-25)18-31-13-12-28(4,20(3)17-31)23-10-7-11-24(32)15-23/h5-11,15,19-20,25-26,29,32H,12-14,16-18H2,1-4H3,(H,30,33)/t20-,25+,26+,28+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Sus scrofa)
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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0.420n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic carboxypeptidase B


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50327257
PNG
(3-(1-(cyclopropylmethyl)piperidin-4-yloxy)-N-(3-(3...)
Show SMILES O=C(Nc1cccc(NC(=O)c2cccc(c2)N2CCOCC2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C33H38N4O4/c38-32(25-4-1-8-29(20-25)37-16-18-40-19-17-37)34-27-6-3-7-28(22-27)35-33(39)26-5-2-9-31(21-26)41-30-12-14-36(15-13-30)23-24-10-11-24/h1-9,20-22,24,30H,10-19,23H2,(H,34,38)(H,35,39)
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0.5n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16171
PNG
(2-[4-chloro-7-({1-[(4-methylpiperazin-1-yl)carbony...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)C1([#6]-[#6]-[#6]-[#6]1)[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C21H28ClN7O3S/c1-28-8-10-29(11-9-28)19(30)21(6-2-3-7-21)27-33(31,32)14-4-5-15-16(12-14)18(26-20(23)24)25-13-17(15)22/h4-5,12-13,27H,2-3,6-11H2,1H3,(H4,23,24,25,26)
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1.40n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16170
PNG
(2-(4-chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]1)[#6](=O)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1
Show InChI InChI=1S/C20H25ClN6O4S/c21-16-12-24-17(25-19(22)23)15-11-13(3-4-14(15)16)32(29,30)26-20(5-1-2-6-20)18(28)27-7-9-31-10-8-27/h3-4,11-12,26H,1-2,5-10H2,(H4,22,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Carboxypeptidase N, catalytic subunit


(Homo sapiens (Human))
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma carboxypeptidase N


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16165
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#7](C1([#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O)S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C20H27ClN6O4S/c1-26(2)9-10-27(20(18(28)29)7-3-4-8-20)32(30,31)13-5-6-14-15(11-13)17(25-19(22)23)24-12-16(14)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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2.60n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
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3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426355
PNG
(CHEMBL2321991)
Show SMILES OCC[C@@]1(CCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C13H17Cl2NO/c14-11-3-2-10(8-12(11)15)13(5-7-17)4-1-6-16-9-13/h2-3,8,16-17H,1,4-7,9H2/t13-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of NET in rat synaptosomal membrane


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426353
PNG
(CHEMBL2321993)
Show SMILES OCC[C@@]1(CCCNC1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C15H19NO2/c17-9-7-15(6-3-8-16-11-15)14-10-12-4-1-2-5-13(12)18-14/h1-2,4-5,10,16-17H,3,6-9,11H2/t15-/m1/s1
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50021218
PNG
((S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human TAFIa


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426357
PNG
(CHEMBL2326695)
Show SMILES OCC[C@@]1(CCCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50032651
PNG
(1-((1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-y...)
Show SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CC1)c1ccccc1
Show InChI InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane


Bioorg Med Chem Lett 21: 3399-403 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.117
BindingDB Entry DOI: 10.7270/Q29887BK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426357
PNG
(CHEMBL2326695)
Show SMILES OCC[C@@]1(CCCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16154
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O
Show InChI InChI=1S/C16H18ClN5O4S/c17-12-8-20-13(21-15(18)19)11-7-9(3-4-10(11)12)27(25,26)22-16(14(23)24)5-1-2-6-16/h3-4,7-8,22H,1-2,5-6H2,(H,23,24)(H4,18,19,20,21)
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5.80n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426353
PNG
(CHEMBL2321993)
Show SMILES OCC[C@@]1(CCCNC1)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C15H19NO2/c17-9-7-15(6-3-8-16-11-15)14-10-12-4-1-2-5-13(12)18-14/h1-2,4-5,10,16-17H,3,6-9,11H2/t15-/m1/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426350
PNG
(CHEMBL2322000)
Show SMILES Clc1ccc(cc1Cl)[C@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426351
PNG
(CHEMBL2321999)
Show SMILES Clc1ccc(cc1Cl)[C@@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m0/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50021218
PNG
((S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1
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7n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16153
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]1)[#6](-[#8])=O
Show InChI InChI=1S/C15H16ClN5O4S/c16-11-7-19-12(20-14(17)18)10-6-8(2-3-9(10)11)26(24,25)21-15(13(22)23)4-1-5-15/h2-3,6-7,21H,1,4-5H2,(H,22,23)(H4,17,18,19,20)
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7.40n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16156
PNG
(4-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#8]-[#6]-[#6]1)[#6](-[#8])=O
Show InChI InChI=1S/C16H18ClN5O5S/c17-12-8-20-13(21-15(18)19)11-7-9(1-2-10(11)12)28(25,26)22-16(14(23)24)3-5-27-6-4-16/h1-2,7-8,22H,3-6H2,(H,23,24)(H4,18,19,20,21)
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7.40n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16155
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O
Show InChI InChI=1S/C17H20ClN5O4S/c18-13-9-21-14(22-16(19)20)12-8-10(4-5-11(12)13)28(26,27)23-17(15(24)25)6-2-1-3-7-17/h4-5,8-9,23H,1-3,6-7H2,(H,24,25)(H4,19,20,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426350
PNG
(CHEMBL2322000)
Show SMILES Clc1ccc(cc1Cl)[C@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
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8n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426361
PNG
(CHEMBL2326691)
Show SMILES CN1CCCCC(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H17Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h5-6,8,11H,2-4,7,9H2,1H3
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8n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426358
PNG
(CHEMBL2326694)
Show SMILES COCCN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:6|
Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-8-18-7-3-2-4-13(11-18)12-5-6-14(16)15(17)10-12/h2-3,5-6,10,13H,4,7-9,11H2,1H3/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426355
PNG
(CHEMBL2321991)
Show SMILES OCC[C@@]1(CCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C13H17Cl2NO/c14-11-3-2-10(8-12(11)15)13(5-7-17)4-1-6-16-9-13/h2-3,8,16-17H,1,4-7,9H2/t13-/m1/s1
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9.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16159
PNG
((2R)-1-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1
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9.90n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16152
PNG
(2-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]C([#6])([#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1)[#6](-[#8])=O
Show InChI InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
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10n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16169
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]C1([#6]-[#6]-[#6]-[#6]1)[#6](=O)-[#7]-[#6]-[#6]-[#8]
Show InChI InChI=1S/C18H23ClN6O4S/c19-14-10-23-15(24-17(20)21)13-9-11(3-4-12(13)14)30(28,29)25-18(5-1-2-6-18)16(27)22-7-8-26/h3-4,9-10,25-26H,1-2,5-8H2,(H,22,27)(H4,20,21,23,24)
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10n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50226610
PNG
((2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]...)
Show SMILES CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
Show InChI InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human TAFIa


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426349
PNG
(CHEMBL2322001)
Show SMILES C1NCC(CC=C1)c1ccc2ccccc2c1 |c:5|
Show InChI InChI=1S/C16H17N/c1-2-6-14-11-15(9-8-13(14)5-1)16-7-3-4-10-17-12-16/h1-6,8-9,11,16-17H,7,10,12H2
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10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16157
PNG
(4-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]C([#6]-[#6]-1)([#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1)[#6](-[#8])=O
Show InChI InChI=1S/C17H21ClN6O4S/c1-24-6-4-17(5-7-24,15(25)26)23-29(27,28)10-2-3-11-12(8-10)14(22-16(19)20)21-9-13(11)18/h2-3,8-9,23H,4-7H2,1H3,(H,25,26)(H4,19,20,21,22)
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11n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))
BDBM50109593
PNG
(2-Benzyl-3-mercapto-propionic acid | 2-Mercaptomet...)
Show SMILES OC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic carboxypeptidase A


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426360
PNG
(CHEMBL2326692)
Show SMILES Clc1ccc(cc1Cl)C1CCCCNC1
Show InChI InChI=1S/C12H15Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h4-5,7,10,15H,1-3,6,8H2
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11n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16164
PNG
(1-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]-[#7](C1([#6]-[#6]-[#6]-[#6]1)[#6](-[#8])=O)S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C17H20ClN5O4S/c1-23(17(15(24)25)6-2-3-7-17)28(26,27)10-4-5-11-12(8-10)14(22-16(19)20)21-9-13(11)18/h4-5,8-9H,2-3,6-7H2,1H3,(H,24,25)(H4,19,20,21,22)
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11n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426359
PNG
(CHEMBL2326693)
Show SMILES OCCN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:5|
Show InChI InChI=1S/C14H17Cl2NO/c15-13-5-4-11(9-14(13)16)12-3-1-2-6-17(10-12)7-8-18/h1-2,4-5,9,12,18H,3,6-8,10H2/t12-/m0/s1
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12n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50344250
PNG
(CHEMBL1779003 | N-((5-(4-fluoro-2-methoxyphenyl)py...)
Show SMILES COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
Show InChI InChI=1S/C18H21FN2O/c1-22-18-9-15(19)6-7-17(18)14-8-13(10-20-12-14)11-21-16-4-2-3-5-16/h6-10,12,16,21H,2-5,11H2,1H3
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12n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane


Bioorg Med Chem Lett 21: 3399-403 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.117
BindingDB Entry DOI: 10.7270/Q29887BK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
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12n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50426363
PNG
(CHEMBL2321997)
Show SMILES CN1CC=CC[C@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m1/s1
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13n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16166
PNG
(cycloleucine deriv. 40 | ethyl 1-({4-chloro-1-[(di...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)C1([#6]-[#6]-[#6]-[#6]1)[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C18H22ClN5O4S/c1-2-28-16(25)18(7-3-4-8-18)24-29(26,27)11-5-6-12-13(9-11)15(23-17(20)21)22-10-14(12)19/h5-6,9-10,24H,2-4,7-8H2,1H3,(H4,20,21,22,23)
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14n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426358
PNG
(CHEMBL2326694)
Show SMILES COCCN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:6|
Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-8-18-7-3-2-4-13(11-18)12-5-6-14(16)15(17)10-12/h2-3,5-6,10,13H,4,7-9,11H2,1H3/t13-/m0/s1
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15n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426351
PNG
(CHEMBL2321999)
Show SMILES Clc1ccc(cc1Cl)[C@@H]1CNCC=CC1 |r,c:13|
Show InChI InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m0/s1
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17n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16129
PNG
(1-isoquinolinylguanidine 3 | 3-{4-chloro-1-[(diami...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)-c1cccc(c1)-[#6](-[#8])=O
Show InChI InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
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17 -46.1n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16148
PNG
((2R)-2-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H](-[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C15H18ClN5O4S/c1-7(2)12(14(22)23)21-26(24,25)8-3-4-9-10(5-8)13(20-15(17)18)19-6-11(9)16/h3-7,12,21H,1-2H3,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1
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19n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


J Med Chem 50: 2341-51 (2007)


Article DOI: 10.1021/jm061066t
BindingDB Entry DOI: 10.7270/Q27S7M18
More data for this
Ligand-Target Pair
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