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Compile Data Set for Download or QSAR

Found 250 hits with Last Name = 'ng' and Initial = 'ti'   
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))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in COS7 cells measured after 60 to 90 mins by radioligand completion a...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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 0.75n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in HEK cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
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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 2.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]5-CT from human recombinant 5-HT7A receptor expressed in HEK cells by radioligand completion assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50133231
PNG
((R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine |...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50060417
PNG
(5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...)
Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1
Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
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 2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
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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 4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50133231
PNG
((R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine |...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
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 6.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2A receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(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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 11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
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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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2A receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 32n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in HEK cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 39n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in HEK cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 50n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]5-CT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion assay r...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 72n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 83n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 96n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50586502
PNG
(CHEMBL5089613)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(O)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 98n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 108n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50586501
PNG
(CHEMBL5072247)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC |r|
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 294n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50586502
PNG
(CHEMBL5089613)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(O)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 336n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50586501
PNG
(CHEMBL5072247)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC |r|
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 508n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 815n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2A receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 870n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]5-CT from human recombinant 5-HT7A receptor expressed in HEK cells by radioligand completion assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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 1.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of dextromethorphan O-demethylation using dextromethorphan as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.0c01163
BindingDB Entry DOI: 10.7270/Q22R3WG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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 1.26E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 1.32E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2A receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 1.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]5-CT from human recombinant 5-HT7A receptor expressed in HEK cells by radioligand completion assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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 1.77E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50474149
PNG
(CHEBI:70073 | Corynanrheidine)
Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2ccccc12)C(=C/OC)\C(=O)OC |r|
Show InChI InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1
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 2.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of dextromethorphan O-demethylation using dextromethorphan as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.0c01163
BindingDB Entry DOI: 10.7270/Q22R3WG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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 5.01E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2A receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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 5.43E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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 5.88E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion as...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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 1.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]5-CT from human recombinant 5-HT7A receptor expressed in HEK cells by radioligand completion assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50474152
PNG
(CHEBI:6956 | CHEMBL299031)
Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00726
BindingDB Entry DOI: 10.7270/Q2JS9VBR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453078
PNG
(CHEMBL4215254)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1
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n/an/an/an/a 0.00700n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453100
PNG
(A-1325912.0 | ABT-530 | Pibrentasvir)
Show SMILES CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@@H](N3c3cc(F)c(N4CCC(CC4)c4ccc(F)cc4)c(F)c3)c3cc4nc([nH]c4cc3F)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)c(F)cc2[nH]1 |r|
Show InChI InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1
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n/an/an/an/a 0.00190n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453101
PNG
(CHEMBL4208591)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)N1CCC(CC1)c1ccccc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C57H70N10O6/c1-34(2)50(62-56(70)72-5)54(68)65-28-10-14-48(65)52-58-42-22-16-38(32-44(42)60-52)46-24-25-47(67(46)41-20-18-40(19-21-41)64-30-26-37(27-31-64)36-12-8-7-9-13-36)39-17-23-43-45(33-39)61-53(59-43)49-15-11-29-66(49)55(69)51(35(3)4)63-57(71)73-6/h7-9,12-13,16-23,32-35,37,46-51H,10-11,14-15,24-31H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t46-,47-,48+,49+,50+,51+/m1/s1
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n/an/an/an/a 0.481n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453102
PNG
(CHEMBL4206465)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)N1CCOCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C50H64N10O7/c1-29(2)43(55-49(63)65-5)47(61)58-21-7-9-41(58)45-51-35-17-11-31(27-37(35)53-45)39-19-20-40(60(39)34-15-13-33(14-16-34)57-23-25-67-26-24-57)32-12-18-36-38(28-32)54-46(52-36)42-10-8-22-59(42)48(62)44(30(3)4)56-50(64)66-6/h11-18,27-30,39-44H,7-10,19-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)/t39-,40-,41+,42+,43+,44+/m1/s1
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n/an/an/an/a 0.316n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453103
PNG
(CHEMBL4218872)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccc(F)cc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C57H65F5N10O6/c1-29(2)49(67-56(75)77-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(3)4)68-57(76)78-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t45-,46-,47+,48+,49+,50+/m1/s1
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n/an/an/an/a 0.00100n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 5a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50453104
PNG
(CHEMBL3915742)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2cc(ccc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCCCC2)c(F)c1)c1ccc2[nH]c(nc2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C51H64F2N10O6/c1-28(2)43(58-50(66)68-5)48(64)61-22-10-12-41(61)46-54-35-16-14-30(24-37(35)56-46)39-18-19-40(63(39)32-26-33(52)45(34(53)27-32)60-20-8-7-9-21-60)31-15-17-36-38(25-31)57-47(55-36)42-13-11-23-62(42)49(65)44(29(3)4)59-51(67)69-6/h14-17,24-29,39-44H,7-13,18-23H2,1-6H3,(H,54,56)(H,55,57)(H,58,66)(H,59,67)/t39-,40-,41+,42+,43+,44+/m1/s1
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UniProtKB/TrEMBL

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n/an/an/an/a 0.151n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma b...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453105
PNG
(CHEMBL3960757)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C50H65N9O6/c1-28(2)42(55-48(62)64-8)46(60)57-24-10-12-40(57)44-51-34-20-14-30(26-36(34)53-44)38-22-23-39(59(38)33-18-16-32(17-19-33)50(5,6)7)31-15-21-35-37(27-31)54-45(52-35)41-13-11-25-58(41)47(61)43(29(3)4)56-49(63)65-9/h14-21,26-29,38-43H,10-13,22-25H2,1-9H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t38-,39-,40+,41+,42+,43+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.00600n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453105
PNG
(CHEMBL3960757)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C50H65N9O6/c1-28(2)42(55-48(62)64-8)46(60)57-24-10-12-40(57)44-51-34-20-14-30(26-36(34)53-44)38-22-23-39(59(38)33-18-16-32(17-19-33)50(5,6)7)31-15-21-35-37(27-31)54-45(52-35)41-13-11-25-58(41)47(61)43(29(3)4)56-49(63)65-9/h14-21,26-29,38-43H,10-13,22-25H2,1-9H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t38-,39-,40+,41+,42+,43+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC sid
UniChem
Article
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n/an/an/an/a 0.152n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453106
PNG
(CHEMBL4215923)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C57H68F2N10O6/c1-32(2)49(64-56(72)74-5)54(70)67-24-10-14-47(67)52-60-41-18-16-36(28-43(41)62-52)45-20-21-46(69(45)38-30-39(58)51(40(59)31-38)66-26-22-35(23-27-66)34-12-8-7-9-13-34)37-17-19-42-44(29-37)63-53(61-42)48-15-11-25-68(48)55(71)50(33(3)4)65-57(73)75-6/h7-9,12-13,16-19,28-33,35,45-50H,10-11,14-15,20-27H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t45-,46-,47+,48+,49+,50+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.183n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma ...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453107
PNG
(CHEMBL4215241)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(Cl)cc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C46H56ClN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11-18,23-26,35-40H,7-10,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+,39+,40+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.330n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma ...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50453108
PNG
(CHEMBL4202479)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)-c1ccccc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C52H61N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h7-9,12-13,16-23,28-31,41-46H,10-11,14-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.0750n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma b...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453109
PNG
(CHEMBL4205352)
Show SMILES CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2cc(F)c(cc2[nH]1)[C@H]1CC[C@@H](N1c1cc(F)c(N2CCC(CC2)c2ccccc2)c(F)c1)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC |r|
Show InChI InChI=1S/C57H66F4N10O8/c1-30(76-3)49(66-56(74)78-5)54(72)69-20-10-14-47(69)52-62-41-26-35(37(58)28-43(41)64-52)45-16-17-46(71(45)34-24-39(60)51(40(61)25-34)68-22-18-33(19-23-68)32-12-8-7-9-13-32)36-27-42-44(29-38(36)59)65-53(63-42)48-15-11-21-70(48)55(73)50(31(2)77-4)67-57(75)79-6/h7-9,12-13,24-31,33,45-50H,10-11,14-23H2,1-6H3,(H,62,64)(H,63,65)(H,66,74)(H,67,75)/t30-,31-,45-,46-,47+,48+,49+,50+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.00300n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assa...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453107
PNG
(CHEMBL4215241)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(Cl)cc1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C46H56ClN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11-18,23-26,35-40H,7-10,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+,39+,40+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.00700n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assa...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50453110
PNG
(CHEMBL3127327)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@H]1CC[C@@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1 |r|
Show InChI InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40+,41+,42+,43+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC cid
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UniChem
Article
PubMed
n/an/an/an/a 0.136n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50453111
PNG
(CHEMBL4208073)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(N2CCCCC2)c(F)c1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C51H65FN10O6/c1-29(2)44(57-50(65)67-5)48(63)60-24-10-12-42(60)46-53-35-17-14-31(26-37(35)55-46)39-20-21-40(62(39)33-16-19-41(34(52)28-33)59-22-8-7-9-23-59)32-15-18-36-38(27-32)56-47(54-36)43-13-11-25-61(43)49(64)45(30(3)4)58-51(66)68-6/h14-19,26-30,39-40,42-45H,7-13,20-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t39-,40-,42+,43+,44+,45+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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UniChem
Article
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n/an/an/an/a 0.0480n/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luc...

J Med Chem 61: 4052-4066 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00082
BindingDB Entry DOI: 10.7270/Q269764H
More data for this
Ligand-Target Pair
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