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Compile Data Set for Download or QSAR

Found 1235 hits with Last Name = 'maga' and Initial = 'g'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398985
PNG
(CHEMBL2177130)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H32N4O/c1-19(2)29-23-11-7-6-10-22(23)24(27-29)25(30)26-18-21-13-16-28(17-14-21)15-12-20-8-4-3-5-9-20/h3-11,19,21H,12-18H2,1-2H3,(H,26,30)
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0.0794n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398983
PNG
(CHEMBL2179697)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccccn3)CC2)c2ccccc12
Show InChI InChI=1S/C24H31N5O/c1-18(2)29-22-9-4-3-8-21(22)23(27-29)24(30)26-17-19-10-14-28(15-11-19)16-12-20-7-5-6-13-25-20/h3-9,13,18-19H,10-12,14-17H2,1-2H3,(H,26,30)
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0.100n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM85026
PNG
(N-(1-Butylpiperidine-4-ylmethyl)-1,2-(trimethylene...)
Show SMILES CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
Show InChI InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
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0.158n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398981
PNG
(CHEMBL2179699)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCC3CCCCC3)CC2)c2ccccc12
Show InChI InChI=1S/C25H38N4O/c1-19(2)29-23-11-7-6-10-22(23)24(27-29)25(30)26-18-21-13-16-28(17-14-21)15-12-20-8-4-3-5-9-20/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3,(H,26,30)
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0.158n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398975
PNG
(CHEMBL2179706)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H33N5O/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(26)10-8-19/h3-10,18,20H,11-17,26H2,1-2H3,(H,27,31)
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0.200n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398978
PNG
(CHEMBL2179704)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(O)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-18(2)29-23-6-4-3-5-22(23)24(27-29)25(31)26-17-20-12-15-28(16-13-20)14-11-19-7-9-21(30)10-8-19/h3-10,18,20,30H,11-17H2,1-2H3,(H,26,31)
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0.251n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398976
PNG
(CHEMBL2179702)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C20H31N5O3S/c1-15(2)25-18-7-5-4-6-17(18)19(23-25)20(26)21-14-16-8-11-24(12-9-16)13-10-22-29(3,27)28/h4-7,15-16,22H,8-14H2,1-3H3,(H,21,26)
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0.316n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398980
PNG
(CHEMBL2179700)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc12
Show InChI InChI=1S/C23H35N5O2/c1-18(2)28-21-6-4-3-5-20(21)22(25-28)23(29)24-17-19-7-9-26(10-8-19)11-12-27-13-15-30-16-14-27/h3-6,18-19H,7-17H2,1-2H3,(H,24,29)
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0.398n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398986
PNG
(CHEMBL2179703)
Show SMILES CNC(=O)CCN1CCC(CNC(=O)c2nn(C(C)C)c3ccccc23)CC1
Show InChI InChI=1S/C21H31N5O2/c1-15(2)26-18-7-5-4-6-17(18)20(24-26)21(28)23-14-16-8-11-25(12-9-16)13-10-19(27)22-3/h4-7,15-16H,8-14H2,1-3H3,(H,22,27)(H,23,28)
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0.501n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398984
PNG
(CHEMBL2179696)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C24H30N4O/c1-18(2)28-22-11-7-6-10-21(22)23(26-28)24(29)25-16-19-12-14-27(15-13-19)17-20-8-4-3-5-9-20/h3-11,18-19H,12-17H2,1-2H3,(H,25,29)
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0.631n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398964
PNG
(CHEMBL2179707)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(cc3)C(O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C26H32N4O3/c1-18(2)30-23-6-4-3-5-22(23)24(28-30)25(31)27-17-20-12-15-29(16-13-20)14-11-19-7-9-21(10-8-19)26(32)33/h3-10,18,20H,11-17H2,1-2H3,(H,27,31)(H,32,33)
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0.794n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398979
PNG
(CHEMBL2179701)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCCN(C)C)CC2)c2ccccc12
Show InChI InChI=1S/C22H35N5O/c1-17(2)27-20-9-6-5-8-19(20)21(24-27)22(28)23-16-18-10-14-26(15-11-18)13-7-12-25(3)4/h5-6,8-9,17-18H,7,10-16H2,1-4H3,(H,23,28)
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0.794n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398977
PNG
(CHEMBL2179705)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)c2ccccc12
Show InChI InChI=1S/C25H31N5O3/c1-18(2)29-23-6-4-3-5-22(23)24(27-29)25(31)26-17-20-12-15-28(16-13-20)14-11-19-7-9-21(10-8-19)30(32)33/h3-10,18,20H,11-17H2,1-2H3,(H,26,31)
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1.26n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50031942
PNG
((6aR,9R)-4,6a,7-Trimethyl-4,6,6a,7,8,9-hexahydro-i...)
Show SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 |r,c:24|
Show InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
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1.58n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398963
PNG
(CHEMBL2179674)
Show SMILES Cn1cc2c(OCC3CCN(CCc4ccc(cc4)C(O)=O)CC3)nc3ccccc3c2c1
Show InChI InChI=1S/C27H29N3O3/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)33-18-20-11-14-30(15-12-20)13-10-19-6-8-21(9-7-19)27(31)32/h2-9,16-17,20H,10-15,18H2,1H3,(H,31,32)
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2n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398965
PNG
(CHEMBL2179670)
Show SMILES CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
Show InChI InChI=1S/C28H32N4O2/c1-20(33)29-23-9-7-21(8-10-23)11-14-32-15-12-22(13-16-32)19-34-28-26-18-31(2)17-25(26)24-5-3-4-6-27(24)30-28/h3-10,17-18,22H,11-16,19H2,1-2H3,(H,29,33)
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2n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398972
PNG
(CHEMBL2179678)
Show SMILES Cn1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1
Show InChI InChI=1S/C26H29N3O/c1-28-17-23-22-9-5-6-10-25(22)27-26(24(23)18-28)30-19-21-12-15-29(16-13-21)14-11-20-7-3-2-4-8-20/h2-10,17-18,21H,11-16,19H2,1H3
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2n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398969
PNG
(CHEMBL2179676)
Show SMILES Cn1cc2c(OCC3CCN(CCN4CCOCC4)CC3)nc3ccccc3c2c1
Show InChI InChI=1S/C24H32N4O2/c1-26-16-21-20-4-2-3-5-23(20)25-24(22(21)17-26)30-18-19-6-8-27(9-7-19)10-11-28-12-14-29-15-13-28/h2-5,16-17,19H,6-15,18H2,1H3
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2.51n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436581
PNG
(CHEMBL2397805)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3Cl)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16BrCl2N5/c21-15-7-5-13(6-8-15)18(23)11-28-20-16(10-27-28)19(25-12-26-20)24-9-14-3-1-2-4-17(14)22/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398968
PNG
(CHEMBL2179675)
Show SMILES Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1
Show InChI InChI=1S/C26H30N4O/c1-29-16-23-22-4-2-3-5-25(22)28-26(24(23)17-29)31-18-20-11-14-30(15-12-20)13-10-19-6-8-21(27)9-7-19/h2-9,16-17,20H,10-15,18,27H2,1H3
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5.01n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50102904
PNG
(CHEMBL3394091)
Show SMILES Oc1cccc(Nc2nc(SC3CCCC3)nc3n(CC(Cl)c4ccccc4)ncc23)c1
Show InChI InChI=1/C24H24ClN5OS/c25-21(16-7-2-1-3-8-16)15-30-23-20(14-26-30)22(27-17-9-6-10-18(31)13-17)28-24(29-23)32-19-11-4-5-12-19/h1-3,6-10,13-14,19,21,31H,4-5,11-12,15H2,(H,27,28,29)
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7n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena Via Aldo Moro 2

Curated by ChEMBL


Assay Description
Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP


J Med Chem 58: 347-61 (2015)


Article DOI: 10.1021/jm5013159
BindingDB Entry DOI: 10.7270/Q2416ZTT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398973
PNG
(CHEMBL2179679)
Show SMILES CCCCN1CCC(COc2nc3ccccc3c3cn(C)cc23)CC1
Show InChI InChI=1S/C22H29N3O/c1-3-4-11-25-12-9-17(10-13-25)16-26-22-20-15-24(2)14-19(20)18-7-5-6-8-21(18)23-22/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3
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7.94n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102265
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-4-oxo-4H-p...)
Show SMILES Fc1cccc2c1n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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9n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102271
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(4-oxo-4H-5,9,9b-tri...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3cccnc3n3cccc3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27)
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9n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082061
PNG
((+/-)-5-ethyl-5-(3-methoxy-phenyl)-6-oxa-10b-aza-b...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(OC)c1
Show InChI InChI=1S/C21H19NO3/c1-3-21(15-8-6-9-16(14-15)24-2)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)25-21/h4-14H,3H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50102908
PNG
(CHEMBL3393071)
Show SMILES CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1/C22H22ClN5OS/c1-14(2)30-22-26-20(25-16-9-6-10-17(29)11-16)18-12-24-28(21(18)27-22)13-19(23)15-7-4-3-5-8-15/h3-12,14,19,29H,13H2,1-2H3,(H,25,26,27)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena Via Aldo Moro 2

Curated by ChEMBL


Assay Description
Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP


J Med Chem 58: 347-61 (2015)


Article DOI: 10.1021/jm5013159
BindingDB Entry DOI: 10.7270/Q2416ZTT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50398978
PNG
(CHEMBL2179704)
Show SMILES CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(O)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-18(2)29-23-6-4-3-5-22(23)24(27-29)25(31)26-17-20-12-15-28(16-13-20)14-11-19-7-9-21(30)10-8-19/h3-10,18,20,30H,11-17H2,1-2H3,(H,26,31)
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10n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398967
PNG
(CHEMBL2179672)
Show SMILES Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1
Show InChI InChI=1S/C27H31N3O2/c1-29-16-24-23-4-2-3-5-26(23)28-27(25(24)17-29)32-19-22-11-14-30(15-12-22)13-10-20-6-8-21(18-31)9-7-20/h2-9,16-17,22,31H,10-15,18-19H2,1H3
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10n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082061
PNG
((+/-)-5-ethyl-5-(3-methoxy-phenyl)-6-oxa-10b-aza-b...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(OC)c1
Show InChI InChI=1S/C21H19NO3/c1-3-21(15-8-6-9-16(14-15)24-2)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)25-21/h4-14H,3H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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13n/an/an/an/an/an/an/an/a



Università degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Abl by filter-binding assay


Eur J Med Chem 43: 2665-76 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.034
BindingDB Entry DOI: 10.7270/Q23J3CS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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13n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 1207-11 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.112
BindingDB Entry DOI: 10.7270/Q23R0RF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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13n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Abl by filter-binding assay


J Med Chem 54: 2610-26 (2011)


Article DOI: 10.1021/jm1012819
BindingDB Entry DOI: 10.7270/Q28K79F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102268
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(5-oxo-pyrazolo[1,5-...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3ccccc3c3ccnn3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-16(21-11-12)23-17(27)20-9-10-24-14-4-2-1-3-13(14)15-7-8-22-25(15)18(24)26/h1-8,11H,9-10H2,(H2,20,21,23,27)
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15n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102265
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-4-oxo-4H-p...)
Show SMILES Fc1cccc2c1n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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15n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50262718
PNG
(CHEMBL476304 | N-(5-(4-methoxybenzyl)thiazol-2-yl)...)
Show SMILES COc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
Show InChI InChI=1S/C16H14N2O2S2/c1-20-12-6-4-11(5-7-12)9-13-10-17-16(22-13)18-15(19)14-3-2-8-21-14/h2-8,10H,9H2,1H3,(H,17,18,19)
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16n/an/an/an/an/an/an/an/a



Università degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase (unknown origin) by cell free assay


Bioorg Med Chem Lett 18: 4328-31 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.082
BindingDB Entry DOI: 10.7270/Q2M908GW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50354489
PNG
(CHEMBL1836680)
Show SMILES CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
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18n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP


Bioorg Med Chem Lett 21: 5928-33 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.079
BindingDB Entry DOI: 10.7270/Q29G5N6P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398966
PNG
(CHEMBL2179671)
Show SMILES COCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
Show InChI InChI=1S/C28H33N3O2/c1-30-17-25-24-5-3-4-6-27(24)29-28(26(25)18-30)33-20-23-12-15-31(16-13-23)14-11-21-7-9-22(10-8-21)19-32-2/h3-10,17-18,23H,11-16,19-20H2,1-2H3
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19.9n/an/an/an/an/an/an/an/a



Angelini Santa Palomba Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells


J Med Chem 55: 9446-66 (2012)


Article DOI: 10.1021/jm300573d
BindingDB Entry DOI: 10.7270/Q27082JT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102276
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-chloro-4-oxo-4H-p...)
Show SMILES Clc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrClN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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20n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102276
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-chloro-4-oxo-4H-p...)
Show SMILES Clc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrClN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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20n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50372736
PNG
(CHEMBL270492)
Show SMILES Fc1ccc(cc1)C(Cl)Cn1ncc2c(NCc3ccccc3F)ncnc12 |w:7.8|
Show InChI InChI=1S/C20H16ClF2N5/c21-17(13-5-7-15(22)8-6-13)11-28-20-16(10-27-28)19(25-12-26-20)24-9-14-3-1-2-4-18(14)23/h1-8,10,12,17H,9,11H2,(H,24,25,26)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Abl by cell free assay


J Med Chem 51: 1252-9 (2008)


Article DOI: 10.1021/jm701240c
BindingDB Entry DOI: 10.7270/Q2MW2J10
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082055
PNG
(5-Ethyl-5-m-tolyl-6-oxa-10,10b-diaza-benzo[e]azule...)
Show SMILES CCC1(Oc2cccnc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C20H18N2O2/c1-3-20(15-8-4-7-14(2)13-15)18(23)16-9-6-12-22(16)19-17(24-20)10-5-11-21-19/h4-13H,3H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102268
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(5-oxo-pyrazolo[1,5-...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3ccccc3c3ccnn3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-16(21-11-12)23-17(27)20-9-10-24-14-4-2-1-3-13(14)15-7-8-22-25(15)18(24)26/h1-8,11H,9-10H2,(H2,20,21,23,27)
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21n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436582
PNG
(CHEMBL2397804)
Show SMILES ClC(Cn1ncc2c(NCc3cccc(Cl)c3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16BrCl2N5/c21-15-6-4-14(5-7-15)18(23)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-2-1-3-16(22)8-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082060
PNG
(5-Ethyl-5-phenyl-6-oxa-10,10b-diaza-benzo[e]azulen...)
Show SMILES CCC1(Oc2cccnc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C19H16N2O2/c1-2-19(14-8-4-3-5-9-14)17(22)15-10-7-13-21(15)18-16(23-19)11-6-12-20-18/h3-13H,2H2,1H3
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22n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102277
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7,9-difluoro-4-oxo-...)
Show SMILES Fc1cc(F)c2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
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22n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082061
PNG
((+/-)-5-ethyl-5-(3-methoxy-phenyl)-6-oxa-10b-aza-b...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(OC)c1
Show InChI InChI=1S/C21H19NO3/c1-3-21(15-8-6-9-16(14-15)24-2)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)25-21/h4-14H,3H2,1-2H3
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22n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50354481
PNG
(CHEMBL1836679)
Show SMILES CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H20ClN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
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25n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP


Bioorg Med Chem Lett 21: 5928-33 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.079
BindingDB Entry DOI: 10.7270/Q29G5N6P
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50354480
PNG
(CHEMBL1836678)
Show SMILES CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H21N5S/c1-15(16-9-5-3-6-10-16)14-26-20-18(13-22-26)19(24-21(25-20)27-2)23-17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,23,24,25)
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25n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP


Bioorg Med Chem Lett 21: 5928-33 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.079
BindingDB Entry DOI: 10.7270/Q29G5N6P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102266
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-fluoro-4-oxo-4H-p...)
Show SMILES Fc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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29n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102273
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-pyrrolo[1,...)
Show SMILES Fc1cccc2c1nc(OCCNC(=S)Nc1ccc(Br)cn1)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-27-18-15-5-2-9-26(15)14-4-1-3-13(21)17(14)25-18/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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29n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
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