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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'lopes' and Initial = 'a'   
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50590814
PNG
(CHEMBL5182359)
Show SMILES CC(C)(C)Oc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1c[nH]c2ccc(Cl)cc12)c1ccc(cc1)C(O)=O)C(=O)CC(N)=O |r,t:12|
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50590815
PNG
(CHEMBL5199785)
Show SMILES COc1cc(Cc2c([nH]c3ccccc23)-c2ccn(c2)S(=O)(=O)c2ccccc2)cc(O)c1OC
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50590813
PNG
(CHEMBL5204846)
Show SMILES Cc1c(Cl)ccc2cc(\C=C3/NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
Protein Mdm4


(Homo sapiens (Human))
BDBM50590815
PNG
(CHEMBL5199785)
Show SMILES COc1cc(Cc2c([nH]c3ccccc23)-c2ccn(c2)S(=O)(=O)c2ccccc2)cc(O)c1OC
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
Protein Mdm4


(Homo sapiens (Human))
BDBM50590813
PNG
(CHEMBL5204846)
Show SMILES Cc1c(Cl)ccc2cc(\C=C3/NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
Protein Mdm4


(Homo sapiens (Human))
BDBM50590814
PNG
(CHEMBL5182359)
Show SMILES CC(C)(C)Oc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1c[nH]c2ccc(Cl)cc12)c1ccc(cc1)C(O)=O)C(=O)CC(N)=O |r,t:12|
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114637
BindingDB Entry DOI: 10.7270/Q29C72CM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk2


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human CHK2 kinase expressed in insect Sf21 cells using phospho-CREBtide as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 31n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-alpha expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50398447
PNG
(Aromasin | EXEMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |r,c:13,t:9|
Show InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 53n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 64n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 74n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50069753
PNG
(CHEMBL3407538)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C |r,c:23,t:19|
Show InChI InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18-,19+,20-/m0/s1
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University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396782
PNG
(CHEMBL2172731)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccccc2)cc1OC
Show InChI InChI=1S/C17H18N2O3/c1-19(17(20)14-7-5-4-6-8-14)18-12-13-9-10-15(21-2)16(11-13)22-3/h4-12H,1-3H3/b18-12+
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n/an/a 140n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 159n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 162n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 162n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4A


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396783
PNG
(CHEMBL2172710)
Show SMILES COc1ccc(\C=N\N(C)C(=O)c2ccc(O)cc2)cc1OC
Show InChI InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
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n/an/a 206n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 231n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 231n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM50069753
PNG
(CHEMBL3407538)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C |r,c:23,t:19|
Show InChI InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18-,19+,20-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 490n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-beta expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396784
PNG
(CHEMBL2172734)
Show SMILES COc1ccc(cc1)C(=O)N(C)\N=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H20N2O4/c1-20(18(21)14-6-8-15(22-2)9-7-14)19-12-13-5-10-16(23-3)17(11-13)24-4/h5-12H,1-4H3/b19-12+
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n/an/a 505n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50069755
PNG
(CHEMBL3407536)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]2(CO2)C2=CC(=O)C=C[C@]12C |r,c:25,t:21|
Show InChI InChI=1S/C20H24O3/c1-18-7-5-12(21)9-16(18)20(11-23-20)10-13-14-3-4-17(22)19(14,2)8-6-15(13)18/h5,7,9,13-15H,3-4,6,8,10-11H2,1-2H3/t13-,14-,15-,18+,19-,20-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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n/an/a 622n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 622n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM50069752
PNG
(CHEMBL3407539)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CO)C2=CC(=O)C=C[C@]12C |r,c:24,t:16,20|
Show InChI InChI=1S/C20H24O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,9-10,14-16,21H,3-4,6,8,11H2,1-2H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50069755
PNG
(CHEMBL3407536)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]2(CO2)C2=CC(=O)C=C[C@]12C |r,c:25,t:21|
Show InChI InChI=1S/C20H24O3/c1-18-7-5-12(21)9-16(18)20(11-23-20)10-13-14-3-4-17(22)19(14,2)8-6-15(13)18/h5,7,9,13-15H,3-4,6,8,10-11H2,1-2H3/t13-,14-,15-,18+,19-,20-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14769
PNG
(6-(3,4-Dimethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-...)
Show SMILES COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1
Show InChI InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
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n/an/a 800n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM50069754
PNG
(CHEMBL3407537)
Show SMILES [H][C@@]12O[C@]1([H])[C@@]1(C)C(=CC2=O)C(=C)C[C@@]2([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]12[H] |r,c:8|
Show InChI InChI=1S/C20H24O3/c1-10-8-11-12-4-5-16(22)19(12,2)7-6-13(11)20(3)14(10)9-15(21)17-18(20)23-17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13-,17-,18-,19-,20+/m0/s1
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n/an/a 810n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50398447
PNG
(Aromasin | EXEMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |r,c:13,t:9|
Show InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM50069752
PNG
(CHEMBL3407539)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CO)C2=CC(=O)C=C[C@]12C |r,c:24,t:16,20|
Show InChI InChI=1S/C20H24O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,9-10,14-16,21H,3-4,6,8,11H2,1-2H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 980n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50069754
PNG
(CHEMBL3407537)
Show SMILES [H][C@@]12O[C@]1([H])[C@@]1(C)C(=CC2=O)C(=C)C[C@@]2([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]12[H] |r,c:8|
Show InChI InChI=1S/C20H24O3/c1-10-8-11-12-4-5-16(22)19(12,2)7-6-13(11)20(3)14(10)9-15(21)17-18(20)23-17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13-,17-,18-,19-,20+/m0/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.074
BindingDB Entry DOI: 10.7270/Q2JH3NWD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM408979
PNG
(US10377729, Compound 2OH-PCB80)
Show SMILES [O-]c1c(Cl)cc(cc1Cl)-c1cc(Cl)c([O-])c(Cl)c1
Show InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H/p-2
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US Patent
n/an/a 1.59E+3n/an/an/an/an/an/a



BSIM Therapeutics, S.A.

US Patent


Assay Description
In vitro evaluation of inhibitory activity against WT-TTR amyloid fibril formation of AT09 and reference compounds. Reference compounds (thyroxine, t...


US Patent US10377729 (2019)


BindingDB Entry DOI: 10.7270/Q2WM1GSC
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM408976
PNG
(US10377729, Compound AT09-B00)
Show SMILES Cc1c(\C=C\c2occc2Cl)occ1C([O-])=O
Show InChI InChI=1S/C12H9ClO4/c1-7-8(12(14)15)6-17-10(7)2-3-11-9(13)4-5-16-11/h2-6H,1H3,(H,14,15)/p-1/b3-2+
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n/an/a 2.02E+3n/an/an/an/an/an/a



BSIM Therapeutics, S.A.

US Patent


Assay Description
In vitro evaluation of inhibitory activity against WT-TTR amyloid fibril formation of AT09 and reference compounds. Reference compounds (thyroxine, t...


US Patent US10377729 (2019)


BindingDB Entry DOI: 10.7270/Q2WM1GSC
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM408980
PNG
(Thyroxine | US10377729, T4)
Show SMILES [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



BSIM Therapeutics, S.A.

US Patent


Assay Description
In vitro evaluation of inhibitory activity against WT-TTR amyloid fibril formation of AT09 and reference compounds. Reference compounds (thyroxine, t...


US Patent US10377729 (2019)


BindingDB Entry DOI: 10.7270/Q2WM1GSC
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM408977
PNG
(US10377729, Compound AT09-B06)
Show SMILES Cc1oc(\C=C\c2occc2Cl)cc1C([O-])=O
Show InChI InChI=1S/C12H9ClO4/c1-7-9(12(14)15)6-8(17-7)2-3-11-10(13)4-5-16-11/h2-6H,1H3,(H,14,15)/p-1/b3-2+
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n/an/a 2.49E+3n/an/an/an/an/an/a



BSIM Therapeutics, S.A.

US Patent


Assay Description
In vitro evaluation of inhibitory activity against WT-TTR amyloid fibril formation of AT09 and reference compounds. Reference compounds (thyroxine, t...


US Patent US10377729 (2019)


BindingDB Entry DOI: 10.7270/Q2WM1GSC
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197883
PNG
(CHEBI:78538 | FX-1006 | Tafamidis | US10377729, Co...)
Show SMILES OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
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n/an/a 3.10E+3n/an/an/an/an/an/a



BSIM Therapeutics, S.A.

US Patent


Assay Description
In vitro evaluation of inhibitory activity against WT-TTR amyloid fibril formation of AT09 and reference compounds. Reference compounds (thyroxine, t...


US Patent US10377729 (2019)


BindingDB Entry DOI: 10.7270/Q2WM1GSC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 3.69E+3n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50396785
PNG
(CHEMBL2172707)
Show SMILES Clc1ncnc2ccccc12
Show InChI InChI=1S/C8H5ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
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Article
PubMed
n/an/a 3.69E+3n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 55: 7525-45 (2012)


Article DOI: 10.1021/jm300514y
BindingDB Entry DOI: 10.7270/Q2CC11TC
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50340790
PNG
((E)-N-(4-nitrobenzylidene)-2-naphthohydrazide | CH...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C18H13N3O3/c22-18(16-8-7-14-3-1-2-4-15(14)11-16)20-19-12-13-5-9-17(10-6-13)21(23)24/h1-12H,(H,20,22)/b19-12+
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-beta expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair