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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'alves' and Initial = 'pc'   
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
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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PubMed
n/an/a 2.20n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108878
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
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n/an/a 3.70n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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n/an/a 12.8n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha


(Rattus norvegicus)
BDBM50472303
PNG
(CHEMBL314266)
Show SMILES CC(=O)O[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc12
Show InChI InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m1/s1
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n/an/a<1.13E+5n/an/an/an/an/an/a



BIAL

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from voltage-gated sodium channel of rat cortical synaptosomes


J Med Chem 42: 2582-7 (1999)


Article DOI: 10.1021/jm980627g
BindingDB Entry DOI: 10.7270/Q2QN69GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha


(Rattus norvegicus)
BDBM50240669
PNG
(Acetic acid (S)-5-carbamoyl-10,11-dihydro-5H-diben...)
Show SMILES CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc12
Show InChI InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
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n/an/a<1.38E+5n/an/an/an/an/an/a



BIAL

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from voltage-gated sodium channel of rat cortical synaptosomes


J Med Chem 42: 2582-7 (1999)


Article DOI: 10.1021/jm980627g
BindingDB Entry DOI: 10.7270/Q2QN69GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha


(Rattus norvegicus)
BDBM50472302
PNG
(CHEMBL315644)
Show SMILES CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc12
Show InChI InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)
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n/an/a<1.41E+5n/an/an/an/an/an/a



BIAL

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from voltage-gated sodium channel of rat cortical synaptosomes


J Med Chem 42: 2582-7 (1999)


Article DOI: 10.1021/jm980627g
BindingDB Entry DOI: 10.7270/Q2QN69GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha


(Rattus norvegicus)
BDBM34179
PNG
(CHEMBL1068 | MLS000084586 | OXCARBAZEPINE | SMR000...)
Show SMILES NC(=O)N1c2ccccc2CC(=O)c2ccccc12
Show InChI InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
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n/an/a<1.61E+5n/an/an/an/an/an/a



BIAL

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from voltage-gated sodium channel of rat cortical synaptosomes


J Med Chem 42: 2582-7 (1999)


Article DOI: 10.1021/jm980627g
BindingDB Entry DOI: 10.7270/Q2QN69GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha


(Rattus norvegicus)
BDBM50003659
PNG
(5H-dibenzo[b,f]azepine-5-carboxamide | CARBAMAZEPI...)
Show SMILES NC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
Show InChI InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
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n/an/a 2.10E+5n/an/an/an/an/an/a



BIAL

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from voltage-gated sodium channel of rat cortical synaptosomes


J Med Chem 42: 2582-7 (1999)


Article DOI: 10.1021/jm980627g
BindingDB Entry DOI: 10.7270/Q2QN69GZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108878
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
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n/an/a 6.96E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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n/an/a 9.27E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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n/an/a 2.32E+6n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


J Med Chem 45: 685-95 (2002)


BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair