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Compile Data Set for Download or QSAR

Found 821 hits with Last Name = 'vianello' and Initial = 'p'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088369
PNG
(1-{10-[3-(3-Chloro-phenyl)-allyl]-9,10-diaza-tricy...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(Cl)c1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088365
PNG
(1-[10-(3-Naphthalen-1-yl-allyl)-9,10-diaza-tricycl...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc2ccccc12 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:14:13:4.5.8:10.11,14:13:4:7.6,7:8:13:10.11,6:5:13:10.11|
Show InChI InChI=1S/C24H28N2O/c1-2-24(27)26-22-14-15-23(26)21-13-12-20(22)25(21)16-6-10-18-9-5-8-17-7-3-4-11-19(17)18/h3-11,20-23H,2,12-16H2,1H3/b10-6+/t20-,21?,22-,23?/m0/s1
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4.66n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088370
PNG
(1-{10-[3-(4-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccc(cc1)[N+]([O-])=O |TLB:2:4:13:11.10,11:12:4:6.7,10:9:4:6.7,THB:14:13:4.5.8:11.10,14:13:4:6.7,6:5:13:11.10,7:8:13:11.10|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-11-12-19(22)17-10-9-16(18)21(17)13-3-4-14-5-7-15(8-6-14)23(25)26/h3-8,16-19H,2,9-13H2,1H3/b4-3+/t16-,17?,18-,19?/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088361
PNG
(1-{10-[3-(3-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(c1)[N+]([O-])=O |TLB:2:4:13:10.11,10:9:4:6.7,11:12:4:6.7,THB:14:13:4.5.8:10.11,14:13:4:6.7,6:5:13:10.11,7:8:13:10.11|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-10-11-19(22)17-9-8-16(18)21(17)12-4-6-14-5-3-7-15(13-14)23(25)26/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088361
PNG
(1-{10-[3-(3-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(c1)[N+]([O-])=O |TLB:2:4:13:10.11,10:9:4:6.7,11:12:4:6.7,THB:14:13:4.5.8:10.11,14:13:4:6.7,6:5:13:10.11,7:8:13:10.11|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-10-11-19(22)17-9-8-16(18)21(17)12-4-6-14-5-3-7-15(13-14)23(25)26/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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10n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088362
PNG
(1-[10-(3-Phenyl-allyl)-9,10-diaza-tricyclo[4.2.1.1...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccccc1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)17-11-10-16(18)21(17)14-6-9-15-7-4-3-5-8-15/h3-9,16-19H,2,10-14H2,1H3/b9-6+/t16-,17?,18-,19?/m0/s1
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10n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088369
PNG
(1-{10-[3-(3-Chloro-phenyl)-allyl]-9,10-diaza-tricy...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(Cl)c1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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16.3n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088365
PNG
(1-[10-(3-Naphthalen-1-yl-allyl)-9,10-diaza-tricycl...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc2ccccc12 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:14:13:4.5.8:10.11,14:13:4:7.6,7:8:13:10.11,6:5:13:10.11|
Show InChI InChI=1S/C24H28N2O/c1-2-24(27)26-22-14-15-23(26)21-13-12-20(22)25(21)16-6-10-18-9-5-8-17-7-3-4-11-19(17)18/h3-11,20-23H,2,12-16H2,1H3/b10-6+/t20-,21?,22-,23?/m0/s1
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21.7n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088370
PNG
(1-{10-[3-(4-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccc(cc1)[N+]([O-])=O |TLB:2:4:13:11.10,11:12:4:6.7,10:9:4:6.7,THB:14:13:4.5.8:11.10,14:13:4:6.7,6:5:13:11.10,7:8:13:11.10|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-11-12-19(22)17-10-9-16(18)21(17)13-3-4-14-5-7-15(8-6-14)23(25)26/h3-8,16-19H,2,9-13H2,1H3/b4-3+/t16-,17?,18-,19?/m0/s1
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23n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088370
PNG
(1-{10-[3-(4-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccc(cc1)[N+]([O-])=O |TLB:2:4:13:11.10,11:12:4:6.7,10:9:4:6.7,THB:14:13:4.5.8:11.10,14:13:4:6.7,6:5:13:11.10,7:8:13:11.10|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-11-12-19(22)17-10-9-16(18)21(17)13-3-4-14-5-7-15(8-6-14)23(25)26/h3-8,16-19H,2,9-13H2,1H3/b4-3+/t16-,17?,18-,19?/m0/s1
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25n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088369
PNG
(1-{10-[3-(3-Chloro-phenyl)-allyl]-9,10-diaza-tricy...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(Cl)c1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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36.6n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088361
PNG
(1-{10-[3-(3-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(c1)[N+]([O-])=O |TLB:2:4:13:10.11,10:9:4:6.7,11:12:4:6.7,THB:14:13:4.5.8:10.11,14:13:4:6.7,6:5:13:10.11,7:8:13:10.11|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-10-11-19(22)17-9-8-16(18)21(17)12-4-6-14-5-3-7-15(13-14)23(25)26/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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40n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
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 |TLB:4:7:11.10:13|
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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42n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Milano

Curated by ChEMBL


Assay Description
Cholinergic interactions was measured as displaced [3H]cystine from Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes


J Med Chem 41: 674-81 (1998)


Article DOI: 10.1021/jm970427p
BindingDB Entry DOI: 10.7270/Q2CV4K7B
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088368
PNG
(1-[3-(3-Phenyl-allyl)-3,8-diaza-bicyclo[3.2.1]oct-...)
Show SMILES CCC(=O)N1C2CCC1CN(C\C=C\c1ccccc1)C2 |TLB:2:4:10.9.20:6.7,THB:11:10:4:6.7|
Show InChI InChI=1S/C18H24N2O/c1-2-18(21)20-16-10-11-17(20)14-19(13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+
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50n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088362
PNG
(1-[10-(3-Phenyl-allyl)-9,10-diaza-tricyclo[4.2.1.1...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccccc1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)17-11-10-16(18)21(17)14-6-9-15-7-4-3-5-8-15/h3-9,16-19H,2,10-14H2,1H3/b9-6+/t16-,17?,18-,19?/m0/s1
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50n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088371
PNG
(1-[8-(3-Phenyl-allyl)-3,8-diaza-bicyclo[3.2.1]oct-...)
Show SMILES CCC(=O)N1CC2CCC(C1)N2C\C=C\c1ccccc1 |TLB:2:4:11:7.8|
Show InChI InChI=1S/C18H24N2O/c1-2-18(21)19-13-16-10-11-17(14-19)20(16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+
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160n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088362
PNG
(1-[10-(3-Phenyl-allyl)-9,10-diaza-tricyclo[4.2.1.1...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccccc1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)17-11-10-16(18)21(17)14-6-9-15-7-4-3-5-8-15/h3-9,16-19H,2,10-14H2,1H3/b9-6+/t16-,17?,18-,19?/m0/s1
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160n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088365
PNG
(1-[10-(3-Naphthalen-1-yl-allyl)-9,10-diaza-tricycl...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc2ccccc12 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:14:13:4.5.8:10.11,14:13:4:7.6,7:8:13:10.11,6:5:13:10.11|
Show InChI InChI=1S/C24H28N2O/c1-2-24(27)26-22-14-15-23(26)21-13-12-20(22)25(21)16-6-10-18-9-5-8-17-7-3-4-11-19(17)18/h3-11,20-23H,2,12-16H2,1H3/b10-6+/t20-,21?,22-,23?/m0/s1
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180n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to rat brain homogenat Opioid receptor mu 1


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50088361
PNG
(1-{10-[3-(3-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(c1)[N+]([O-])=O |TLB:2:4:13:10.11,10:9:4:6.7,11:12:4:6.7,THB:14:13:4.5.8:10.11,14:13:4:6.7,6:5:13:10.11,7:8:13:10.11|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-10-11-19(22)17-9-8-16(18)21(17)12-4-6-14-5-3-7-15(13-14)23(25)26/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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750n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]-U-69,593 as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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1.10E+3n/an/an/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346864
PNG
(CHEMBL1797641 | CHEMBL3104337 | US8765820, 8)
Show SMILES NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C26H27N3O3/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31)
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1.30E+3n/an/an/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


ACS Med Chem Lett 6: 173-7 (2015)


Article DOI: 10.1021/ml500424z
BindingDB Entry DOI: 10.7270/Q2833TQM
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50088362
PNG
(1-[10-(3-Phenyl-allyl)-9,10-diaza-tricyclo[4.2.1.1...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccccc1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)17-11-10-16(18)21(17)14-6-9-15-7-4-3-5-8-15/h3-9,16-19H,2,10-14H2,1H3/b9-6+/t16-,17?,18-,19?/m0/s1
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2.27E+3n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]-deltorphin II as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236453
PNG
(CHEMBL4068323)
Show SMILES CN1CCC(CC1)Oc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1
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2.30E+3n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-glucosidase of sweet almond


J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50088362
PNG
(1-[10-(3-Phenyl-allyl)-9,10-diaza-tricyclo[4.2.1.1...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccccc1 |TLB:2:4:13:10.11,10:9:4:7.6,11:12:4:7.6,THB:7:8:13:10.11,6:5:13:10.11,14:13:4.5.8:10.11,14:13:4:7.6|
Show InChI InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)17-11-10-16(18)21(17)14-6-9-15-7-4-3-5-8-15/h3-9,16-19H,2,10-14H2,1H3/b9-6+/t16-,17?,18-,19?/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]-U-69,593 as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50455433
PNG
(CHEMBL129801)
Show SMILES Clc1ccc(nn1)N1CC2CCC(C1)N2 |TLB:4:7:14:10.11|
Show InChI InChI=1S/C10H13ClN4/c11-9-3-4-10(14-13-9)15-5-7-1-2-8(6-15)12-7/h3-4,7-8,12H,1-2,5-6H2
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4.10E+3n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Milano

Curated by ChEMBL


Assay Description
Cholinergic interactions was measured as displaced [3H]cystine from Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes


J Med Chem 41: 674-81 (1998)


Article DOI: 10.1021/jm970427p
BindingDB Entry DOI: 10.7270/Q2CV4K7B
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50088361
PNG
(1-{10-[3-(3-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1cccc(c1)[N+]([O-])=O |TLB:2:4:13:10.11,10:9:4:6.7,11:12:4:6.7,THB:14:13:4.5.8:10.11,14:13:4:6.7,6:5:13:10.11,7:8:13:10.11|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-10-11-19(22)17-9-8-16(18)21(17)12-4-6-14-5-3-7-15(13-14)23(25)26/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18-,19?/m0/s1
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7.50E+3n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]-deltorphin II as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50088370
PNG
(1-{10-[3-(4-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccc(cc1)[N+]([O-])=O |TLB:2:4:13:11.10,11:12:4:6.7,10:9:4:6.7,THB:14:13:4.5.8:11.10,14:13:4:6.7,6:5:13:11.10,7:8:13:11.10|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-11-12-19(22)17-10-9-16(18)21(17)13-3-4-14-5-7-15(8-6-14)23(25)26/h3-8,16-19H,2,9-13H2,1H3/b4-3+/t16-,17?,18-,19?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]-deltorphin II as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50088370
PNG
(1-{10-[3-(4-Nitro-phenyl)-allyl]-9,10-diaza-tricyc...)
Show SMILES CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C\C=C\c1ccc(cc1)[N+]([O-])=O |TLB:2:4:13:11.10,11:12:4:6.7,10:9:4:6.7,THB:14:13:4.5.8:11.10,14:13:4:6.7,6:5:13:11.10,7:8:13:11.10|
Show InChI InChI=1S/C20H25N3O3/c1-2-20(24)22-18-11-12-19(22)17-10-9-16(18)21(17)13-3-4-14-5-7-15(8-6-14)23(25)26/h3-8,16-19H,2,9-13H2,1H3/b4-3+/t16-,17?,18-,19?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto di Chimica Farmaceutica e Tossicologica

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]-U-69,593 as radioligand


J Med Chem 43: 2115-23 (2000)


BindingDB Entry DOI: 10.7270/Q22N51HT
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236360
PNG
(CHEMBL4066708)
Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
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4.30E+4n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236359
PNG
(CHEMBL4086085)
Show SMILES CC(=O)c1ccc(CN2CCC3(C2)CCNCC3)cc1
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4.84E+4n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50155773
PNG
(CHEMBL3781751 | US9469597, 5)
Show SMILES [H][C@@]1(CC[C@H](N)CC1)N[C@@H]1C[C@H]1c1ccccc1 |r,wU:9.9,wD:11.13,4.4,1.0,(-4.65,6.17,;-4.67,5.14,;-4.65,3.62,;-5.99,2.87,;-7.32,3.66,;-8.39,3.05,;-7.3,5.2,;-5.95,5.95,;-3.34,4.36,;-3.36,2.83,;-4.13,1.49,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/s2
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n/an/a 0.380n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM254603
PNG
(US10214477, Example 5 | US9469597, 4 | US9670136, ...)
Show SMILES NC1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1 |wU:10.12,wD:8.8,(11.17,-2.23,;9.76,-2.86,;8.52,-1.95,;7.11,-2.58,;6.95,-4.11,;8.19,-5.02,;9.6,-4.39,;5.54,-4.74,;4.21,-3.97,;2.67,-3.97,;3.44,-2.64,;3.44,-1.1,;2.1,-.33,;2.1,1.21,;3.44,1.98,;4.77,1.21,;4.77,-.33,)|
Show InChI InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Insulin receptor


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of IGFR1


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of MK2


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of KIT


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of PLK1


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of PERK


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50329439
PNG
(4-(3-Carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)-pipe...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)c1[nH]c(cc1C(N)=O)-c1ccncc1
Show InChI InChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-10-6-14(7-11-24)17-15(18(21)25)12-16(23-17)13-4-8-22-9-5-13/h4-5,8-9,12,14,23H,6-7,10-11H2,1-3H3,(H2,21,25)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of ZAP70


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50329463
PNG
(2-Phenyl-5-(2-phenylamino-pyrimidin-4-yl)-1H-pyrro...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C21H17N5O/c22-20(27)16-13-18(25-19(16)14-7-3-1-4-8-14)17-11-12-23-21(26-17)24-15-9-5-2-6-10-15/h1-13,25H,(H2,22,27)(H,23,24,26)
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n/an/a<1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of MPS1


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BRK


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of BRK


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of ERK2


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of JAK3


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of FAK


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
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