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Compile Data Set for Download or QSAR

Found 581 hits with Last Name = 'oya' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50154364
PNG
((6R,10bS)-6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
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0.00900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM81987
PNG
(CHEMBL116048 | McN-5652-15)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against Serotonin transporter (SERT) from LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228440
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119550
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3
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0.0500n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228439
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroet...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C17H20BrFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.0500n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against Serotonin transporter (SERT) from LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228444
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50154366
PNG
(CHEMBL183470 | [2-(2-Dimethylaminomethyl-phenoxy)-...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INO2/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.120n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228435
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropr...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156774
PNG
(CHEMBL3792888)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
Show InChI InChI=1/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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0.210n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228437
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
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0.25n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50154365
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-iodoaniline...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2O/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.370n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156788
PNG
(CHEMBL3794104)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1
Show InChI InChI=1/C18H16ClN3O/c19-15-4-1-12(2-5-15)17(10-20)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
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0.400n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156784
PNG
(CHEMBL3792673)
Show SMILES Cc1ccc(cc1)C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1/C19H19N3O/c1-13-2-4-14(5-3-13)18(11-20)19(23)22-17-7-6-16-12-21-9-8-15(16)10-17/h2-10,12,18H,11,20H2,1H3,(H,22,23)
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0.400n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156799
PNG
(CHEMBL3793004)
Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccccc1 |r|
Show InChI InChI=1/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)/t17-/s2
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0.400n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073438
PNG
(CHEMBL278165 | [5-Bromo-2-(2-dimethylaminomethyl-p...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Br)cc1CO
Show InChI InChI=1S/C16H18BrNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.520n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against Serotonin transporter (SERT) from LLC-PK1 cell membranes.


J Med Chem 42: 333-5 (1999)


Article DOI: 10.1021/jm9806751
BindingDB Entry DOI: 10.7270/Q2TX3DJN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156782
PNG
(CHEMBL3792663)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1
Show InChI InChI=1/C18H17N3O2/c19-10-17(12-2-5-16(22)6-3-12)18(23)21-15-4-1-14-11-20-8-7-13(14)9-15/h1-9,11,17,22H,10,19H2,(H,21,23)
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0.600n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156683
PNG
(CHEMBL3793788)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1
Show InChI InChI=1/C25H22N4O3/c26-13-23(24(30)29-22-8-7-20-14-28-11-9-19(20)12-22)18-5-3-17(4-6-18)16-32-25(31)21-2-1-10-27-15-21/h1-12,14-15,23H,13,16,26H2,(H,29,30)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156732
PNG
(CHEMBL3793497)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc2ccccc2c1
Show InChI InChI=1/C22H19N3O/c23-13-21(18-6-5-15-3-1-2-4-16(15)11-18)22(26)25-20-8-7-19-14-24-10-9-17(19)12-20/h1-12,14,21H,13,23H2,(H,25,26)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156787
PNG
(CHEMBL3793404)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1Cl
Show InChI InChI=1/C18H15Cl2N3O/c19-13-2-4-15(17(20)8-13)16(9-21)18(24)23-14-3-1-12-10-22-6-5-11(12)7-14/h1-8,10,16H,9,21H2,(H,23,24)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156687
PNG
(CHEMBL3793029)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1
Show InChI InChI=1/C27H25N3O3/c28-16-25(27(32)30-24-11-10-23-17-29-13-12-22(23)15-24)21-8-6-20(7-9-21)18-33-26(31)14-19-4-2-1-3-5-19/h1-13,15,17,25H,14,16,18,28H2,(H,30,32)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50148579
PNG
(CHEMBL3770836)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
Show InChI InChI=1/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156685
PNG
(CHEMBL3792412)
Show SMILES Cc1cc(C)cc(c1)C(=O)OCc1ccc(cc1)C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1/C28H27N3O3/c1-18-11-19(2)13-24(12-18)28(33)34-17-20-3-5-21(6-4-20)26(15-29)27(32)31-25-8-7-23-16-30-10-9-22(23)14-25/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156789
PNG
(CHEMBL3793505)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(Cl)c1
Show InChI InChI=1/C18H16ClN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228436
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156786
PNG
(CHEMBL3793489)
Show SMILES Cc1ccccc1C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1/C19H19N3O/c1-13-4-2-3-5-17(13)18(11-20)19(23)22-16-7-6-15-12-21-9-8-14(15)10-16/h2-10,12,18H,11,20H2,1H3,(H,22,23)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156780
PNG
(CHEMBL3794298)
Show SMILES Cc1cc(ccc1O)C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1/C19H19N3O2/c1-12-8-14(3-5-18(12)23)17(10-20)19(24)22-16-4-2-15-11-21-7-6-13(15)9-16/h2-9,11,17,23H,10,20H2,1H3,(H,22,24)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156793
PNG
(CHEMBL3792921)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(F)cc1
Show InChI InChI=1/C18H16FN3O/c19-15-4-1-12(2-5-15)17(10-20)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156691
PNG
(CHEMBL3792435)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)CN)cc1
Show InChI InChI=1/C20H20N4O3/c21-10-18(13-2-5-17(6-3-13)27-19(25)11-22)20(26)24-16-4-1-15-12-23-8-7-14(15)9-16/h1-9,12,18H,10-11,21-22H2,(H,24,26)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156794
PNG
(CHEMBL3792666)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1
Show InChI InChI=1/C18H16FN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156795
PNG
(CHEMBL3794270)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1F
Show InChI InChI=1/C18H16FN3O/c19-17-4-2-1-3-15(17)16(10-20)18(23)22-14-6-5-13-11-21-8-7-12(13)9-14/h1-9,11,16H,10,20H2,(H,22,23)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156733
PNG
(CHEMBL3793296)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc2ccccc12
Show InChI InChI=1/C22H19N3O/c23-13-21(20-7-3-5-15-4-1-2-6-19(15)20)22(26)25-18-9-8-17-14-24-11-10-16(17)12-18/h1-12,14,21H,13,23H2,(H,25,26)
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Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173640
PNG
(4-[(E)-2-(4-Dimethylamino-phenyl)-vinyl]-phenol | ...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C16H17NO/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14/h3-12,18H,1-2H3/b4-3+
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110788
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228443
PNG
(2-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119548
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-fluorom...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
Show InChI InChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228441
PNG
(2-(4-(2-amino-4-fluoro-phenylthio)-3-((dimethylami...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156791
PNG
(CHEMBL3793969)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(F)c(F)c1
Show InChI InChI=1/C18H15F2N3O/c19-16-4-2-12(8-17(16)20)15(9-21)18(24)23-14-3-1-13-10-22-6-5-11(13)7-14/h1-8,10,15H,9,21H2,(H,23,24)
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1.20n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228445
PNG
(3-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156790
PNG
(CHEMBL3792549)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1Cl
Show InChI InChI=1/C18H16ClN3O/c19-17-4-2-1-3-15(17)16(10-20)18(23)22-14-6-5-13-11-21-8-7-12(13)9-14/h1-9,11,16H,10,20H2,(H,22,23)
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1.30n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156777
PNG
(CHEMBL3793516)
Show SMILES COc1ccc(cc1)C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1/C19H19N3O2/c1-24-17-6-3-13(4-7-17)18(11-20)19(23)22-16-5-2-15-12-21-9-8-14(15)10-16/h2-10,12,18H,11,20H2,1H3,(H,22,23)
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1.30n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
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