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Compile Data Set for Download or QSAR

Found 15413 hits with Last Name = 'lu' and Initial = 's'   
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
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G


Bioorg Med Chem Lett 20: 7222-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.109
BindingDB Entry DOI: 10.7270/Q2GB24B9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50216315
PNG
((1R,4R)-2-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[...)
Show SMILES Clc1ccc(cn1)N1CC2CC1CN2
Show InChI InChI=1S/C10H12ClN3/c11-10-2-1-8(4-13-10)14-6-7-3-9(14)5-12-7/h1-2,4,7,9,12H,3,5-6H2
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0.0180n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163573
PNG
((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)/t26-/m1/s1
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0.0190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50406803
PNG
(CHEMBL4168511)
Show SMILES C1N[C@@H]2C[C@H]1N(C2)c1cccnc1
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2/t8-,10-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406472
PNG
(CHEMBL4163848)
Show SMILES [O-][N+](=O)c1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1
Show InChI InChI=1S/C20H24N6O6/c21-20-25-16-13(18(30)26-20)7-12(9-23-16)22-8-10-1-3-11(4-2-10)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,12,14,22H,5-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)
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0.0225n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50117886
PNG
(CHEMBL3612603)
Show SMILES CCC(=O)NCC1CCc2c(OC)cccc2N1C
Show InChI InChI=1S/C15H22N2O2/c1-4-15(18)16-10-11-8-9-12-13(17(11)2)6-5-7-14(12)19-3/h5-7,11H,4,8-10H2,1-3H3,(H,16,18)
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0.0300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino"Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins


J Med Chem 58: 7512-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01066
BindingDB Entry DOI: 10.7270/Q20R9R6D
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0330n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q2VQ352Q
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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0.0450n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Hepacivirus C)
BDBM50485494
PNG
(CHEMBL2063089)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3cc2c1)C(C)(C)C
Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0500n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl)


(Francisella tularensis)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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0.0510 -58.7n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Inhibition constant binding to E-NAD+


ACS Chem Biol 4: 221-31 (2009)


Article DOI: 10.1021/cb800306y
BindingDB Entry DOI: 10.7270/Q2T72FTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397290
PNG
(CHEMBL475331 | VUF-10147)
Show SMILES CN1CCN(CC1)c1nc(N)c2ccccc2n1
Show InChI InChI=1S/C13H17N5/c1-17-6-8-18(9-7-17)13-15-11-5-3-2-4-10(11)12(14)16-13/h2-5H,6-9H2,1H3,(H2,14,15,16)
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0.0513n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406539
PNG
(CHEMBL4175573)
Show SMILES COc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1
Show InChI InChI=1S/C17H20N4O/c1-22-17-4-2-12(3-5-17)19-13-7-16(9-18-8-13)21-10-14-6-15(11-21)20-14/h2-5,7-9,14-15,19-20H,6,10-11H2,1H3
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0.0598n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)
BDBM50485491
PNG
(CHEMBL2063088)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4CCC[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3cc2c1)C(C)(C)C
Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029246
PNG
(1-[5-(4-Benzofuran-7-yl-piperazin-1-ylmethyl)-thio...)
Show SMILES O=C1CCCCN1Cc1ccc(CN2CCN(CC2)c2cccc3ccoc23)s1
Show InChI InChI=1S/C23H27N3O2S/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21/h3-5,7-9,15H,1-2,6,10-14,16-17H2
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0.0700n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


Article DOI: 10.1021/jm00021a009
BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.0726n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from rat PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406641
PNG
(CHEMBL4170527)
Show SMILES C1C2CN(CC1N2)c1cncc(Nc2ccccc2)c1
Show InChI InChI=1S/C26H33I2N7O2/c27-22-15-20(16-23(28)24(22)30)25(36)31-9-10-33-26(34-18-29)32-8-5-13-37-21-7-4-6-19(14-21)17-35-11-2-1-3-12-35/h4,6-7,14-16H,1-3,5,8-13,17,30H2,(H,31,36)(H2,32,33,34)
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0.0807n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406500
PNG
(CHEMBL4166573)
Show SMILES Fc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1
Show InChI InChI=1S/C16H17FN4/c17-11-1-3-12(4-2-11)19-13-6-16(8-18-7-13)21-9-14-5-15(10-21)20-14/h1-4,6-8,14-15,19-20H,5,9-10H2
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0.0910n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50045284
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC[C@H](C)CNC(=O)C(F)(F)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H53F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-30,40,42H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-,30+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human cathepsin E


J Med Chem 36: 2614-20 (1993)


Article DOI: 10.1021/jm00070a004
BindingDB Entry DOI: 10.7270/Q2X0664J
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50045281
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(20-24-12-7-5-8-13-24)30(38)22-29(37)23(2)3)33-32(40)28(21-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human cathepsin D


J Med Chem 36: 2614-20 (1993)


Article DOI: 10.1021/jm00070a004
BindingDB Entry DOI: 10.7270/Q2X0664J
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay


J Med Chem 59: 10676-10691 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM81438
PNG
(CDK Inhibitor, 11)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2sc(=O)n(C)c2C)cc1
Show InChI InChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22)
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0.110n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.016
BindingDB Entry DOI: 10.7270/Q2BV7F3Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406544
PNG
(CHEMBL4174940)
Show SMILES Clc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1
Show InChI InChI=1S/C16H17ClN4/c17-11-1-3-12(4-2-11)19-13-6-16(8-18-7-13)21-9-14-5-15(10-21)20-14/h1-4,6-8,14-15,19-20H,5,9-10H2
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0.118n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104923
PNG
(CHEMBL3597643)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C27H30N4O/c32-27(25-20-22-9-2-4-12-24(22)29-25)28-14-5-6-15-30-16-18-31(19-17-30)26-13-7-10-21-8-1-3-11-23(21)26/h1-4,7-13,20,29H,5-6,14-19H2,(H,28,32)
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0.118n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00776
BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163576
PNG
((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-pyridin-2-yl...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ccccn1
Show InChI InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)/t23-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM420298
PNG
(PF-00835231 | WO2005113580-Ex-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406515
PNG
(CHEMBL4161931)
Show SMILES Clc1cccc(Nc2cncc(c2)N2CC3CC(C2)N3)c1
Show InChI InChI=1S/C16H17ClN4/c17-11-2-1-3-12(4-11)19-13-6-16(8-18-7-13)21-9-14-5-15(10-21)20-14/h1-4,6-8,14-15,19-20H,5,9-10H2
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0.124n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105009
PNG
(CHEMBL3597645)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)c1cc2ccccc2s1
Show InChI InChI=1S/C27H29N3OS/c31-27(26-20-22-9-2-4-13-25(22)32-26)28-14-5-6-15-29-16-18-30(19-17-29)24-12-7-10-21-8-1-3-11-23(21)24/h1-4,7-13,20H,5-6,14-19H2,(H,28,31)
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0.128n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00776
BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)
BDBM50485492
PNG
(GRAZOPREVIR | Grazoprevir | Grazoprevir monohydrat...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50406685
PNG
(CHEMBL4164252)
Show SMILES Cc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1
Show InChI InChI=1S/C19H15N7O2/c27-19(28)16-10-20-11-22-17(16)21-9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)18-23-25-26-24-18/h1-8,10-11H,9H2,(H,27,28)(H,20,21,22)(H,23,24,25,26)
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0.148n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052513
PNG
(8-Methyl-3-(2-oxo-propyl)-1-phenethyl-1,3,8-triaza...)
Show SMILES CN1CCC2(CC1)N(CCc1ccccc1)CN(CC(C)=O)C2=O
Show InChI InChI=1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Scios Nova Inc

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.150n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163581
PNG
(2-[2,3'']Bipyridinyl-6''-yl-3-(2,3-dihydro-benzofu...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ccc(cn1)-c1ccccn1
Show InChI InChI=1S/C29H22N4O2/c34-29-21-5-1-2-7-24(21)32-27-22(29)17-33(28(27)19-8-10-25-18(15-19)12-14-35-25)26-11-9-20(16-31-26)23-6-3-4-13-30-23/h1-11,13,15-16,28H,12,14,17H2,(H,32,34)
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0.150n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50406542
PNG
(CHEMBL4160595)
Show SMILES C1N[C@H]2C[C@@H]1N(C2)c1cccnc1
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2/t8-,10-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 152: 401-416 (2018)


BindingDB Entry DOI: 10.7270/Q2930WQM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307815
PNG
(4-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(O)c12
Show InChI InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)17-16-14(22(2)20-17)7-4-8-15(16)23/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163570
PNG
(2-[5-(3-Benzyl-3H-imidazol-4-yl)-pyridin-2-yl]-3-(...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ccc(cn1)-c1cncn1Cc1ccccc1
Show InChI InChI=1S/C34H27N5O2/c40-34-26-8-4-5-9-28(26)37-32-27(34)20-39(33(32)24-10-12-30-23(16-24)14-15-41-30)31-13-11-25(17-36-31)29-18-35-21-38(29)19-22-6-2-1-3-7-22/h1-13,16-18,21,33H,14-15,19-20H2,(H,37,40)
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0.170n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50104998
PNG
(CHEMBL3597644)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NCCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C28H32N4O2/c1-34-23-11-12-25-22(19-23)20-26(30-25)28(33)29-13-4-5-14-31-15-17-32(18-16-31)27-10-6-8-21-7-2-3-9-24(21)27/h2-3,6-12,19-20,30H,4-5,13-18H2,1H3,(H,29,33)
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0.173n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation ...


J Med Chem 58: 6195-213 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00776
BindingDB Entry DOI: 10.7270/Q2KS6T92
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50255877
PNG
(CHEMBL473435 | N-Fluoroacetyl-N-(2,5-dimethoxybenz...)
Show SMILES COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3
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0.180n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from rat PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163577
PNG
(3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2occc2c1)c1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C28H19N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-15,26H,16H2,(H,32,34)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
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