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Compile Data Set for Download or QSAR

Found 519 hits with Last Name = 'tran' and Initial = 'o'   
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
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM50096713
PNG
(1H-Indole-3-carboxylic acid 1-aza-bicyclo[2.2.2]oc...)
Show SMILES O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H18N2O2/c19-16(13-9-17-14-4-2-1-3-12(13)14)20-15-10-18-7-5-11(15)6-8-18/h1-4,9,11,15,17H,5-8,10H2
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2.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM50096712
PNG
(3-(1H-Indole-3-carbonyloxy)-8,8-dimethyl-8-azonia-...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1
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6.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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6.90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM50096711
PNG
(CHEMBL320963 | Indole-1-carboxylic acid 1-aza-bicy...)
Show SMILES O=C(OC1CN2CCC1CC2)n1ccc2ccccc12
Show InChI InChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2
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8.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM17660
PNG
((2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl...)
Show SMILES N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
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10n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 1


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50056272
PNG
((1S,2S,5R,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dic...)
Show SMILES N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
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13n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50034503
PNG
((1R,2R)-3-((S)-Amino-carboxy-methyl)-cyclopropane-...)
Show SMILES N[C@@H](C1[C@H]([C@@H]1C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
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110n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha3Beta2


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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220n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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340n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 1


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGluR4)


(Homo sapiens (Human))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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470n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 4


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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480n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50079183
PNG
((2S)-amino(3,5-dihydroxyphenyl)ethanoic acid | (S)...)
Show SMILES N[C@H](C(O)=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
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900n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 1


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGluR4)


(Homo sapiens (Human))
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 4


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha3Beta2


(Homo sapiens (Human))
BDBM50096712
PNG
(3-(1H-Indole-3-carbonyloxy)-8,8-dimethyl-8-azonia-...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1
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2.30E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50096713
PNG
(1H-Indole-3-carboxylic acid 1-aza-bicyclo[2.2.2]oc...)
Show SMILES O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H18N2O2/c19-16(13-9-17-14-4-2-1-3-12(13)14)20-15-10-18-7-5-11(15)6-8-18/h1-4,9,11,15,17H,5-8,10H2
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2.60E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-1-beta-1-gamma-delta nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Mus musculus)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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>3.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50096712
PNG
(3-(1H-Indole-3-carbonyloxy)-8,8-dimethyl-8-azonia-...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1
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3.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50053588
PNG
((S)-4-(amino(carboxy)methyl)benzoic acid | (S)-4-c...)
Show SMILES N[C@H](C(O)=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 1


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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5.50E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50096712
PNG
(3-(1H-Indole-3-carbonyloxy)-8,8-dimethyl-8-azonia-...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1
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7.80E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal nicotinic acetylcholine receptor


(Mus musculus)
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-7 nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50096711
PNG
(CHEMBL320963 | Indole-1-carboxylic acid 1-aza-bicy...)
Show SMILES O=C(OC1CN2CCC1CC2)n1ccc2ccccc12
Show InChI InChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2
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1.40E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-1-beta-1-gamma-delta nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha3Beta2


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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1.60E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards alpha-1-beta-1-gamma delta nAChR was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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3.80E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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4.60E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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5.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4


(Homo sapiens (Human))
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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6.70E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined


Bioorg Med Chem Lett 11: 319-21 (2001)


Article DOI: 10.1016/s0960-894x(00)00670-3
BindingDB Entry DOI: 10.7270/Q2028S36
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGluR4)


(Homo sapiens (Human))
BDBM17660
PNG
((2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl...)
Show SMILES N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
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1.12E+5n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 4


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM17660
PNG
((2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl...)
Show SMILES N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
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1.13E+5n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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1.29E+5n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGluR4)


(Homo sapiens (Human))
BDBM50053588
PNG
((S)-4-(amino(carboxy)methyl)benzoic acid | (S)-4-c...)
Show SMILES N[C@H](C(O)=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
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8.38E+5n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 4


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50079183
PNG
((2S)-amino(3,5-dihydroxyphenyl)ethanoic acid | (S)...)
Show SMILES N[C@H](C(O)=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 2


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Parc Club Orsay Universit£

Curated by ChEMBL


Assay Description
Binding affinity at Metabotropic glutamate receptor 1


J Med Chem 45: 3171-83 (2002)


Article DOI: 10.1021/jm010323l
BindingDB Entry DOI: 10.7270/Q2B27W18
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286545
PNG
(3-Benzenesulfonyl-5-chloro-2-(1H-imidazol-2-yl)-1H...)
Show SMILES Clc1ccc2[nH]c(-c3ncc[nH]3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H12ClN3O2S/c18-11-6-7-14-13(10-11)16(15(21-14)17-19-8-9-20-17)24(22,23)12-4-2-1-3-5-12/h1-10,21H,(H,19,20)
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n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50230553
PNG
(3-Benzenesulfonyl-5-chloro-2-(5-methyl-1H-imidazol...)
Show SMILES Cc1c[nH]c(n1)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H14ClN3O2S/c1-11-10-20-18(21-11)16-17(14-9-12(19)7-8-15(14)22-16)25(23,24)13-5-3-2-4-6-13/h2-10,22H,1H3,(H,20,21)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286549
PNG
(3-Benzenesulfonyl-5-chloro-2-(4,5-dimethyl-1H-imid...)
Show SMILES Cc1nc([nH]c1C)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H16ClN3O2S/c1-11-12(2)22-19(21-11)17-18(15-10-13(20)8-9-16(15)23-17)26(24,25)14-6-4-3-5-7-14/h3-10,23H,1-2H3,(H,21,22)
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286550
PNG
(3-Benzenesulfonyl-5-chloro-2-(4,5-dihydro-1H-imida...)
Show SMILES Clc1ccc2[nH]c(C3=NCCN3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14ClN3O2S/c18-11-6-7-14-13(10-11)16(15(21-14)17-19-8-9-20-17)24(22,23)12-4-2-1-3-5-12/h1-7,10,21H,8-9H2,(H,19,20)
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n/an/a 6.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286551
PNG
(2-(3-Benzenesulfonyl-5-chloro-1H-indol-2-yl)-4,5,6...)
Show SMILES Clc1ccc2[nH]c(-c3nc4CCCCc4[nH]3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H18ClN3O2S/c22-13-10-11-16-15(12-13)20(28(26,27)14-6-2-1-3-7-14)19(23-16)21-24-17-8-4-5-9-18(17)25-21/h1-3,6-7,10-12,23H,4-5,8-9H2,(H,24,25)
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n/an/a 8.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50230553
PNG
(3-Benzenesulfonyl-5-chloro-2-(5-methyl-1H-imidazol...)
Show SMILES Cc1c[nH]c(n1)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H14ClN3O2S/c1-11-10-20-18(21-11)16-17(14-9-12(19)7-8-15(14)22-16)25(23,24)13-5-3-2-4-6-13/h2-10,22H,1H3,(H,20,21)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286543
PNG
(3-Benzenesulfonyl-5-chloro-2-(4-methyl-5-propyl-1H...)
Show SMILES CCCc1[nH]c(nc1C)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H20ClN3O2S/c1-3-7-17-13(2)23-21(25-17)19-20(16-12-14(22)10-11-18(16)24-19)28(26,27)15-8-5-4-6-9-15/h4-6,8-12,24H,3,7H2,1-2H3,(H,23,25)
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n/an/a 9.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286548
PNG
(3-Benzenesulfonyl-5-chloro-2-(4,5-diethyl-1H-imida...)
Show SMILES CCc1nc([nH]c1CC)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H20ClN3O2S/c1-3-16-17(4-2)25-21(24-16)19-20(15-12-13(22)10-11-18(15)23-19)28(26,27)14-8-6-5-7-9-14/h5-12,23H,3-4H2,1-2H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286542
PNG
(3-Benzenesulfonyl-5-chloro-2-(4,5-dihydro-thiazol-...)
Show SMILES Clc1ccc2[nH]c(C3=NCCS3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H13ClN2O2S2/c18-11-6-7-14-13(10-11)16(15(20-14)17-19-8-9-23-17)24(21,22)12-4-2-1-3-5-12/h1-7,10,20H,8-9H2
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286546
PNG
(4-(3-Benzenesulfonyl-5-chloro-1H-indol-2-yl)-4H-1l...)
Show SMILES Nc1nc(cs1)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H12ClN3O2S2/c18-10-6-7-13-12(8-10)16(15(20-13)14-9-24-17(19)21-14)25(22,23)11-4-2-1-3-5-11/h1-9,20H,(H2,19,21)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50286549
PNG
(3-Benzenesulfonyl-5-chloro-2-(4,5-dimethyl-1H-imid...)
Show SMILES Cc1nc([nH]c1C)-c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H16ClN3O2S/c1-11-12(2)22-19(21-11)17-18(15-10-13(20)8-9-16(15)23-17)26(24,25)14-6-4-3-5-7-14/h3-10,23H,1-2H3,(H,21,22)
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-2 reverse transcriptase


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50286545
PNG
(3-Benzenesulfonyl-5-chloro-2-(1H-imidazol-2-yl)-1H...)
Show SMILES Clc1ccc2[nH]c(-c3ncc[nH]3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H12ClN3O2S/c18-11-6-7-14-13(10-11)16(15(21-14)17-19-8-9-20-17)24(22,23)12-4-2-1-3-5-12/h1-10,21H,(H,19,20)
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-2 reverse transcriptase


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286552
PNG
((3aS,7aS)-2-(3-Benzenesulfonyl-5-chloro-1H-indol-2...)
Show SMILES Clc1ccc2[nH]c(C3=N[C@H]4CCCC[C@@H]4N3)c(c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H20ClN3O2S/c22-13-10-11-16-15(12-13)20(28(26,27)14-6-2-1-3-7-14)19(23-16)21-24-17-8-4-5-9-18(17)25-21/h1-3,6-7,10-12,17-18,23H,4-5,8-9H2,(H,24,25)/t17-,18-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286544
PNG
(3-Benzenesulfonyl-5-chloro-2-(5,5-dimethyl-4,5-dih...)
Show SMILES CC1(C)CN=C(N1)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H18ClN3O2S/c1-19(2)11-21-18(23-19)16-17(14-10-12(20)8-9-15(14)22-16)26(24,25)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,21,23)
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer


Bioorg Med Chem Lett 5: 491-496 (1995)


Article DOI: 10.1016/0960-894X(95)00059-3
BindingDB Entry DOI: 10.7270/Q28052KF
More data for this
Ligand-Target Pair
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