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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'reyes' and Initial = 'f'   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 1B receptor cloned receptors in CHO cells


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-CT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 in CHO cells using [125I]iodosulpiride


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-CT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptorswithouteffect in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptorswithouteffect in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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PubMed
50n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells using [3H]LSD as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells using [3H]LSD as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 in CHO cells using [125I]iodosulpiride


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells using [3H]LSD as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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316n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 1B receptor cloned receptors in CHO cells using [3H]5-CT as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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398n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells using [3H]LSD as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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<5.01E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors in HEK 293 cells using [3H]ketanserin as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50073622
PNG
(2-Dipropylamino-1,2,3,4-tetrahydro-naphthalene-1,8...)
Show SMILES NCCCC1(CCCN)CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H26N2O/c17-10-2-7-16(8-3-11-18)9-6-13-4-1-5-15(19)14(13)12-16/h1,4-5,19H,2-3,6-12,17-18H2
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1.26E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors in HEK 293 cells using [3H]mesulergine as radioligand


J Med Chem 46: 5117-20 (2003)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 8n/an/an/an/an/an/a



Fundacion MEDINA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells coexpressing Kir2.3 after 30 mins by FluxOR based FLIPR assay


J Nat Prod 75: 1210-4 (2012)


Article DOI: 10.1021/np3000987
BindingDB Entry DOI: 10.7270/Q22J6CXP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50350910
PNG
(CHEMBL1817964)
Show SMILES COc1oc(\C=C\C(C)C\C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C
Show InChI InChI=1S/C31H46O9/c1-9-19(4)29(40-31-28(36)27(35)26(34)24(16-32)39-31)20(5)15-18(3)12-10-11-17(2)13-14-23-21(6)25(33)22(7)30(37-8)38-23/h9-10,12-15,17,20,24,26-29,31-32,34-36H,11,16H2,1-8H3/b12-10+,14-13+,18-15+,19-9+/t17?,20?,24-,26-,27+,28-,29?,31+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Drug Discovery Area, PharmaMar SAU , Avenida de los Reyes 1, 28770-Colmenar Viejo, Madrid, Spain.

Curated by ChEMBL


Assay Description
Inhibition of EGFR-induced HIF1alpha activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay


J Nat Prod 74: 1590-6 (2011)


Article DOI: 10.1021/np200196j
BindingDB Entry DOI: 10.7270/Q29C6XSZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50350910
PNG
(CHEMBL1817964)
Show SMILES COc1oc(\C=C\C(C)C\C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C
Show InChI InChI=1S/C31H46O9/c1-9-19(4)29(40-31-28(36)27(35)26(34)24(16-32)39-31)20(5)15-18(3)12-10-11-17(2)13-14-23-21(6)25(33)22(7)30(37-8)38-23/h9-10,12-15,17,20,24,26-29,31-32,34-36H,11,16H2,1-8H3/b12-10+,14-13+,18-15+,19-9+/t17?,20?,24-,26-,27+,28-,29?,31+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Drug Discovery Area, PharmaMar SAU , Avenida de los Reyes 1, 28770-Colmenar Viejo, Madrid, Spain.

Curated by ChEMBL


Assay Description
Inhibition of EGFR-induced AP1 activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay


J Nat Prod 74: 1590-6 (2011)


Article DOI: 10.1021/np200196j
BindingDB Entry DOI: 10.7270/Q29C6XSZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50350910
PNG
(CHEMBL1817964)
Show SMILES COc1oc(\C=C\C(C)C\C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C
Show InChI InChI=1S/C31H46O9/c1-9-19(4)29(40-31-28(36)27(35)26(34)24(16-32)39-31)20(5)15-18(3)12-10-11-17(2)13-14-23-21(6)25(33)22(7)30(37-8)38-23/h9-10,12-15,17,20,24,26-29,31-32,34-36H,11,16H2,1-8H3/b12-10+,14-13+,18-15+,19-9+/t17?,20?,24-,26-,27+,28-,29?,31+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Drug Discovery Area, PharmaMar SAU , Avenida de los Reyes 1, 28770-Colmenar Viejo, Madrid, Spain.

Curated by ChEMBL


Assay Description
Inhibition of EGFR-induced Beta-catenin activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene ass...


J Nat Prod 74: 1590-6 (2011)


Article DOI: 10.1021/np200196j
BindingDB Entry DOI: 10.7270/Q29C6XSZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 230n/an/an/an/an/an/a



Fundacion MEDINA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells coexpressing Kir2.3 after 30 mins by FluxOR based FLIPR assay


J Nat Prod 75: 1210-4 (2012)


Article DOI: 10.1021/np3000987
BindingDB Entry DOI: 10.7270/Q22J6CXP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50246740
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(2-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C38H52O6/c1-33(2)18-20-38(32(42)43)21-19-36(6)25(26(38)22-33)12-13-28-35(5)16-15-29(34(3,4)27(35)14-17-37(28,36)7)44-31(41)24-11-9-8-10-23(24)30(39)40/h8-12,26-29H,13-22H2,1-7H3,(H,39,40)(H,42,43)/t26-,27-,28+,29-,35-,36+,37+,38-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496372
PNG
(CHEMBL3126478)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C45H58O6/c1-40(2)23-25-45(39(49)50-28-29-13-9-8-10-14-29)26-24-43(6)32(33(45)27-40)17-18-35-42(5)21-20-36(41(3,4)34(42)19-22-44(35,43)7)51-38(48)31-16-12-11-15-30(31)37(46)47/h8-17,33-36H,18-28H2,1-7H3,(H,46,47)/t33-,34-,35+,36-,42-,43+,44+,45-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50350911
PNG
(CHEMBL1817965)
Show SMILES COc1oc(\C=C\C(C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(=O)c1C
Show InChI InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Drug Discovery Area, PharmaMar SAU , Avenida de los Reyes 1, 28770-Colmenar Viejo, Madrid, Spain.

Curated by ChEMBL


Assay Description
Inhibition of EGFR-induced HIF1alpha activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay


J Nat Prod 74: 1590-6 (2011)


Article DOI: 10.1021/np200196j
BindingDB Entry DOI: 10.7270/Q29C6XSZ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50277089
PNG
(CHEMBL320364 | Oleanolic Acid 3-O-Glutarate)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C35H54O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h11,23-26H,8-10,12-21H2,1-7H3,(H,36,37)(H,39,40)/t23-,24-,25+,26-,32-,33+,34+,35-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 560n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50350911
PNG
(CHEMBL1817965)
Show SMILES COc1oc(\C=C\C(C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(=O)c1C
Show InChI InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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UniChem
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PubMed
n/an/a 660n/an/an/an/an/an/a



Drug Discovery Area, PharmaMar SAU , Avenida de los Reyes 1, 28770-Colmenar Viejo, Madrid, Spain.

Curated by ChEMBL


Assay Description
Inhibition of EGFR-induced Beta-catenin activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene ass...


J Nat Prod 74: 1590-6 (2011)


Article DOI: 10.1021/np200196j
BindingDB Entry DOI: 10.7270/Q29C6XSZ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496355
PNG
(CHEMBL318169)
Show SMILES CC(C)(CC(O)=O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Show InChI InChI=1S/C37H58O6/c1-31(2)16-18-37(30(41)42)19-17-35(8)23(24(37)20-31)10-11-26-34(7)14-13-27(33(5,6)25(34)12-15-36(26,35)9)43-29(40)22-32(3,4)21-28(38)39/h10,24-27H,11-22H2,1-9H3,(H,38,39)(H,41,42)/t24-,25-,26+,27-,34-,35+,36+,37-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 700n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496359
PNG
(CHEMBL3126474)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(O)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C45H58O7/c1-40(2)21-23-45(39(50)51-27-28-13-9-8-10-14-28)24-22-43(6)31(32(45)25-40)17-18-35-42(5)26-33(36(46)41(3,4)34(42)19-20-44(35,43)7)52-38(49)30-16-12-11-15-29(30)37(47)48/h8-17,32-36,46H,18-27H2,1-7H3,(H,47,48)/t32-,33+,34-,35+,36-,42-,43+,44+,45-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 800n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496357
PNG
(CHEMBL3126455)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(O)=O)[C@H](OC(=O)CCCC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C40H60O10/c1-35(2)18-20-40(34(47)48)21-19-38(6)24(25(40)22-35)14-15-28-37(5)23-26(49-31(45)12-8-10-29(41)42)33(50-32(46)13-9-11-30(43)44)36(3,4)27(37)16-17-39(28,38)7/h14,25-28,33H,8-13,15-23H2,1-7H3,(H,41,42)(H,43,44)(H,47,48)/t25-,26+,27-,28+,33-,37-,38+,39+,40-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.40E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496362
PNG
(CHEMBL3126461)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(O)=O)[C@H](OC(=O)c6ccccc6C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C53H62O10/c1-48(2)25-27-53(47(60)61-31-32-15-9-8-10-16-32)28-26-51(6)37(38(53)29-48)21-22-41-50(5)30-39(62-45(58)35-19-13-11-17-33(35)43(54)55)42(49(3,4)40(50)23-24-52(41,51)7)63-46(59)36-20-14-12-18-34(36)44(56)57/h8-21,38-42H,22-31H2,1-7H3,(H,54,55)(H,56,57)/t38-,39+,40-,41+,42-,50-,51+,52+,53-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.90E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496366
PNG
(CHEMBL3126468)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C38H56O10/c1-33(2)16-18-38(32(45)46)19-17-36(6)22(23(38)20-33)8-9-26-35(5)21-24(47-29(43)12-10-27(39)40)31(48-30(44)13-11-28(41)42)34(3,4)25(35)14-15-37(26,36)7/h8,23-26,31H,9-21H2,1-7H3,(H,39,40)(H,41,42)(H,45,46)/t23-,24+,25-,26+,31-,35-,36+,37+,38-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.90E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496367
PNG
(CHEMBL3126466)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(O)=O)[C@H](OC(=O)c6ccccc6C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C46H56O10/c1-41(2)20-22-46(40(53)54)23-21-44(6)30(31(46)24-41)16-17-34-43(5)25-32(55-38(51)28-14-10-8-12-26(28)36(47)48)35(42(3,4)33(43)18-19-45(34,44)7)56-39(52)29-15-11-9-13-27(29)37(49)50/h8-16,31-35H,17-25H2,1-7H3,(H,47,48)(H,49,50)(H,53,54)/t31-,32+,33-,34+,35-,43-,44+,45+,46-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 2.30E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496365
PNG
(CHEMBL3126454)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(O)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C35H54O7/c1-30(2)15-17-35(29(40)41)18-16-33(6)21(22(35)19-30)11-12-25-32(5)20-23(42-27(38)10-8-9-26(36)37)28(39)31(3,4)24(32)13-14-34(25,33)7/h11,22-25,28,39H,8-10,12-20H2,1-7H3,(H,36,37)(H,40,41)/t22-,23+,24-,25+,28-,32-,33+,34+,35-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 3.20E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50102741
PNG
(3-O-Acetyloleanolic Acid | ACETYL OLEANOLIC ACID |...)
Show SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Show InChI InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 3.40E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50496371
PNG
(CHEMBL3126467)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(O)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C34H52O7/c1-29(2)14-16-34(28(39)40)17-15-32(6)20(21(34)18-29)8-9-24-31(5)19-22(41-26(37)11-10-25(35)36)27(38)30(3,4)23(31)12-13-33(24,32)7/h8,21-24,27,38H,9-19H2,1-7H3,(H,35,36)(H,39,40)/t21-,22+,23-,24+,27-,31-,32+,33+,34-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 3.50E+3n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay


Eur J Med Chem 74: 278-301 (2014)

More data for this
Ligand-Target Pair
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