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Compile Data Set for Download or QSAR

Found 1319 hits with Last Name = 'villa' and Initial = 'm'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414600
PNG
(CHEMBL570317)
Show SMILES N#Cc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C21H22N4/c22-14-16-2-1-3-17(12-16)15-25(19-7-9-23-10-8-19)20-4-5-21-18(13-20)6-11-24-21/h1-6,11-13,19,23-24H,7-10,15H2
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0.251n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50274953
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitri...)
Show SMILES N#Cc1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H19N3/c21-13-18-11-16-10-17(6-7-19(16)23-18)20(8-9-22-14-20)12-15-4-2-1-3-5-15/h1-7,10-11,22-23H,8-9,12,14H2
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0.400n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414593
PNG
(CHEMBL560535)
Show SMILES C(N(C1CCNCC1)c1ccc2[nH]ccc2c1)c1ccccc1
Show InChI InChI=1S/C20H23N3/c1-2-4-16(5-3-1)15-23(18-9-11-21-12-10-18)19-6-7-20-17(14-19)8-13-22-20/h1-8,13-14,18,21-22H,9-12,15H2
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0.794n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50275438
PNG
((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50275439
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indazole | CHEMBL52...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C18H19N3/c1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10,12,19H,8-9,11,13H2,(H,20,21)
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50274951
PNG
(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)
Show SMILES Cn1ccc2cc(ccc12)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50274918
PNG
((+)-6-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-6-...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h1-8,10,12,20-21H,9,11,13-14H2
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50051232
PNG
(8-(4-Fluoro-benzyl)-2-furan-2-yl-8H-pyrazolo[4,3-e...)
Show SMILES Nc1nc2nn(Cc3ccc(F)cc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C17H12FN7O/c18-11-5-3-10(4-6-11)8-24-9-12-14(22-24)21-17(19)25-16(12)20-15(23-25)13-2-1-7-26-13/h1-7,9H,8H2,(H2,19,21,22)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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1.20n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414590
PNG
(CHEMBL561598)
Show SMILES C(N(C1CCNCC1)c1ccc2[nH]ncc2c1)c1ccccc1
Show InChI InChI=1S/C19H22N4/c1-2-4-15(5-3-1)14-23(17-8-10-20-11-9-17)18-6-7-19-16(12-18)13-21-22-19/h1-7,12-13,17,20H,8-11,14H2,(H,21,22)
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1.26n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414583
PNG
(CHEMBL564094)
Show SMILES Fc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C20H22FN3/c21-17-3-1-2-15(12-17)14-24(18-7-9-22-10-8-18)19-4-5-20-16(13-19)6-11-23-20/h1-6,11-13,18,22-23H,7-10,14H2
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1.26n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM198
PNG
((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
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1.30 -52.8n/an/an/an/an/a4.737



Universidad de Santiago de Compostela



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


J Med Chem 51: 852-60 (2008)


Article DOI: 10.1021/jm701170f
BindingDB Entry DOI: 10.7270/Q2QN652X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50051234
PNG
(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2nn(CCc3ccccc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-21-15-13(11-24(22-15)9-8-12-5-2-1-3-6-12)17-20-16(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,21,22)
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1.40n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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1.5n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414597
PNG
(CHEMBL550870)
Show SMILES COc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C21H25N3O/c1-25-20-4-2-3-16(13-20)15-24(18-8-10-22-11-9-18)19-5-6-21-17(14-19)7-12-23-21/h2-7,12-14,18,22-23H,8-11,15H2,1H3
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1.58n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50094688
PNG
(2-(furan-2-yl)-8-isopentyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES CC(C)CCn1cc2c(n1)nc(N)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C15H17N7O/c1-9(2)5-6-21-8-10-12(19-21)18-15(16)22-14(10)17-13(20-22)11-4-3-7-23-11/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,19)
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1.90n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414602
PNG
(CHEMBL551818)
Show SMILES Fc1ccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C20H22FN3/c21-17-3-1-15(2-4-17)14-24(18-8-10-22-11-9-18)19-5-6-20-16(13-19)7-12-23-20/h1-7,12-13,18,22-23H,8-11,14H2
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2n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50274954
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxamid...)
Show SMILES NC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H21N3O/c21-19(24)18-11-15-10-16(6-7-17(15)23-18)20(8-9-22-13-20)12-14-4-2-1-3-5-14/h1-7,10-11,22-23H,8-9,12-13H2,(H2,21,24)
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2n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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2.30n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50051241
PNG
(2-(furan-2-yl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-...)
Show SMILES Nc1nc2n(CCCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C19H17N7O/c20-19-23-17-14(18-22-16(24-26(18)19)15-9-5-11-27-15)12-21-25(17)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,4,8,10H2,(H2,20,23)
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2.40n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50051242
PNG
(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]tria...)
Show SMILES CCCCn1cc2c(n1)nc(N)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C14H15N7O/c1-2-3-6-20-8-9-11(18-20)17-14(15)21-13(9)16-12(19-21)10-5-4-7-22-10/h4-5,7-8H,2-3,6H2,1H3,(H2,15,17,18)
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2.40n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414599
PNG
(CHEMBL564285)
Show SMILES N#Cc1ccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C21H22N4/c22-14-16-1-3-17(4-2-16)15-25(19-8-10-23-11-9-19)20-5-6-21-18(13-20)7-12-24-21/h1-7,12-13,19,23-24H,8-11,15H2
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2.51n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3n/an/an/an/an/an/an/an/a



University of Santiago

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone


Bioorg Med Chem Lett 13: 175-8 (2002)


BindingDB Entry DOI: 10.7270/Q2T43V8H
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50275440
PNG
(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2sccc2c1
Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2
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3n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM20714
PNG
((2S)-N-[(2S,3S,4S,5S)-6-cyclohexyl-3,4-dihydroxy-5...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H64N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7,9-10,13-18,21-24,29-30,32,35-40,53-54H,8,11-12,19-20,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
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3.20 -50.4n/an/an/an/an/a4.737



Universidad de Santiago de Compostela



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


J Med Chem 51: 852-60 (2008)


Article DOI: 10.1021/jm701170f
BindingDB Entry DOI: 10.7270/Q2QN652X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50051232
PNG
(8-(4-Fluoro-benzyl)-2-furan-2-yl-8H-pyrazolo[4,3-e...)
Show SMILES Nc1nc2nn(Cc3ccc(F)cc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C17H12FN7O/c18-11-5-3-10(4-6-11)8-24-9-12-14(22-24)21-17(19)25-16(12)20-15(23-25)13-2-1-7-26-13/h1-7,9H,8H2,(H2,19,21,22)
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3.30n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50414597
PNG
(CHEMBL550870)
Show SMILES COc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C21H25N3O/c1-25-20-4-2-3-16(13-20)15-24(18-8-10-22-11-9-18)19-5-6-21-17(14-19)7-12-23-21/h2-7,12-14,18,22-23H,8-11,15H2,1H3
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3.98n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414584
PNG
(CHEMBL557119)
Show SMILES Fc1ccccc1CN(C1CCNCC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C20H22FN3/c21-19-4-2-1-3-16(19)14-24(17-8-10-22-11-9-17)18-5-6-20-15(13-18)7-12-23-20/h1-7,12-13,17,22-23H,8-11,14H2
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3.98n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414588
PNG
(CHEMBL552938)
Show SMILES Cn1ccc2cc(ccc12)N(Cc1ccccc1)C1CCNCC1
Show InChI InChI=1S/C21H25N3/c1-23-14-11-18-15-20(7-8-21(18)23)24(19-9-12-22-13-10-19)16-17-5-3-2-4-6-17/h2-8,11,14-15,19,22H,9-10,12-13,16H2,1H3
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3.98n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414601
PNG
(CHEMBL550469)
Show SMILES N#Cc1ccccc1CN(C1CCNCC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C21H22N4/c22-14-17-3-1-2-4-18(17)15-25(19-8-10-23-11-9-19)20-5-6-21-16(13-20)7-12-24-21/h1-7,12-13,19,23-24H,8-11,15H2
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3.98n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50274951
PNG
(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)
Show SMILES Cn1ccc2cc(ccc12)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3
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4n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50274952
PNG
(CHEMBL512551 | ethyl 5-(3-benzylpyrrolidin-3-yl)-1...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C22H24N2O2/c1-2-26-21(25)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,2,10-11,14-15H2,1H3
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4n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50051234
PNG
(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2nn(CCc3ccccc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-21-15-13(11-24(22-15)9-8-12-5-2-1-3-6-12)17-20-16(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,21,22)
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4.70n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50274976
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-3-carbonitri...)
Show SMILES N#Cc1c[nH]c2ccc(cc12)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H19N3/c21-12-16-13-23-19-7-6-17(10-18(16)19)20(8-9-22-14-20)11-15-4-2-1-3-5-15/h1-7,10,13,22-23H,8-9,11,14H2
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5n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50275439
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indazole | CHEMBL52...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C18H19N3/c1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10,12,19H,8-9,11,13H2,(H,20,21)
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5n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50051228
PNG
(2-Furan-2-yl-7-(2-morpholin-4-yl-ethyl)-7H-pyrazol...)
Show SMILES Nc1nc2n(CCN3CCOCC3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H18N8O2/c17-16-20-14-11(10-18-23(14)4-3-22-5-8-25-9-6-22)15-19-13(21-24(15)16)12-2-1-7-26-12/h1-2,7,10H,3-6,8-9H2,(H2,17,20)
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5.60n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50094688
PNG
(2-(furan-2-yl)-8-isopentyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES CC(C)CCn1cc2c(n1)nc(N)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C15H17N7O/c1-9(2)5-6-21-8-10-12(19-21)18-15(16)22-14(10)17-13(20-22)11-4-3-7-23-11/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,19)
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5.60n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50275438
PNG
((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2
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6n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM20715
PNG
((2S)-N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydro...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H70N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h13-16,21-24,29-32,35-40,53-54H,7-12,17-20,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
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6 -48.8n/an/an/an/an/a4.737



Universidad de Santiago de Compostela



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


J Med Chem 51: 852-60 (2008)


Article DOI: 10.1021/jm701170f
BindingDB Entry DOI: 10.7270/Q2QN652X
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414598
PNG
(CHEMBL552341)
Show SMILES NS(=O)(=O)c1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C20H24N4O2S/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26)
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6.31n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414586
PNG
(CHEMBL564288)
Show SMILES C(Cc1ccccc1)N(C1CCNCC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C21H25N3/c1-2-4-17(5-3-1)11-15-24(19-9-12-22-13-10-19)20-6-7-21-18(16-20)8-14-23-21/h1-8,14,16,19,22-23H,9-13,15H2
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6.31n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414592
PNG
(CHEMBL560536)
Show SMILES C(N(C1CCCNC1)c1ccc2[nH]ccc2c1)c1ccccc1
Show InChI InChI=1S/C20H23N3/c1-2-5-16(6-3-1)15-23(19-7-4-11-21-14-19)18-8-9-20-17(13-18)10-12-22-20/h1-3,5-6,8-10,12-13,19,21-22H,4,7,11,14-15H2
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6.31n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50414601
PNG
(CHEMBL550469)
Show SMILES N#Cc1ccccc1CN(C1CCNCC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C21H22N4/c22-14-17-3-1-2-4-18(17)15-25(19-8-10-23-11-9-19)20-5-6-21-16(13-20)7-12-24-21/h1-7,12-13,19,23-24H,8-11,15H2
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6.31n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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6.40n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homogenates.


J Med Chem 39: 1164-71 (1996)


Article DOI: 10.1021/jm950746l
BindingDB Entry DOI: 10.7270/Q2NP23H4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50274921
PNG
(5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole | ...)
Show SMILES Fc1ccc(CC2(CCNC2)c2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C19H19FN2/c20-17-4-1-14(2-5-17)12-19(8-10-21-13-19)16-3-6-18-15(11-16)7-9-22-18/h1-7,9,11,21-22H,8,10,12-13H2
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7n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50275440
PNG
(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2sccc2c1
Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2
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7n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
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