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Compile Data Set for Download or QSAR

Found 320 hits with Last Name = 'johnson' and Initial = 'ka'   
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
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.860n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M5 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50209103
PNG
(CHEMBL3885379)
Show SMILES FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12 |r|
Show InChI InChI=1S/C21H19ClF3N3O/c22-15-5-3-13(4-6-15)16-10-14(16)11-29-17-7-8-28-18(9-12-1-2-12)26-27-20(28)19(17)21(23,24)25/h3-8,12,14,16H,1-2,9-11H2/t14-,16-/m1/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [3H]-JNJ-40068782 from human mGlu2 receptor expressed in HEK293 cell membranes coexpressing rat glutamate transporter measured after ...


Bioorg Med Chem 25: 496-513 (2017)


Article DOI: 10.1016/j.bmc.2016.11.018
BindingDB Entry DOI: 10.7270/Q2QR504D
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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160n/an/a 160n/a 0.120 7.80E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281348
PNG
((N-Phosphonomethyl-hydrazino)-acetic acid | CHEMBL...)
Show SMILES NN(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C3H9N2O5P/c4-5(1-3(6)7)2-11(8,9)10/h1-2,4H2,(H,6,7)(H2,8,9,10)
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610n/an/a 500n/a 0.160 3.20E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281353
PNG
((Hydroxy-phosphonomethyl-amino)-acetic acid | CHEM...)
Show SMILES ON(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C3H8NO6P/c5-3(6)1-4(7)2-11(8,9)10/h7H,1-2H2,(H,5,6)(H2,8,9,10)
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2.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281355
PNG
(CHEMBL96010 | [nitroso(phosphonomethyl)amino]aceti...)
Show SMILES OC(=O)CN(CP(O)(O)=O)N=O
Show InChI InChI=1S/C3H7N2O6P/c6-3(7)1-5(4-8)2-12(9,10)11/h1-2H2,(H,6,7)(H2,9,10,11)
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2.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))
BDBM50281354
PNG
((Methyl-phosphonomethyl-amino)-acetic acid | CHEMB...)
Show SMILES CN(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C4H10NO5P/c1-5(2-4(6)7)3-11(8,9)10/h2-3H2,1H3,(H,6,7)(H2,8,9,10)
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7.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428776
PNG
(CHEMBL2333621)
Show SMILES CCN(C)c1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C23H29F4N3O/c1-4-30(3)21-14-18(23(25,26)27)13-20(28-21)15-31-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h5-8,13-14H,4,9-12,15-16H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428773
PNG
(CHEMBL2333624)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCCC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C24H30F3N3O/c1-29-13-9-23(10-14-29,19-7-3-2-4-8-19)18-31-17-21-15-20(24(25,26)27)16-22(28-21)30-11-5-6-12-30/h2-4,7-8,15-16H,5-6,9-14,17-18H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428752
PNG
(CHEMBL2333611)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C2CC2)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H31FN2O/c1-28-12-10-25(11-13-28,21-6-8-22(26)9-7-21)17-29-16-23-14-20(18-2-3-18)15-24(27-23)19-4-5-19/h6-9,14-15,18-19H,2-5,10-13,16-17H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428778
PNG
(CHEMBL2333618)
Show SMILES CCN(CC)c1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C24H31F4N3O/c1-4-31(5-2)22-15-19(24(26,27)28)14-21(29-22)16-32-17-23(10-12-30(3)13-11-23)18-6-8-20(25)9-7-18/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428751
PNG
(CHEMBL2333612)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C#N)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H26FN3O/c1-27-10-8-23(9-11-27,19-4-6-20(24)7-5-19)16-28-15-21-12-17(14-25)13-22(26-21)18-2-3-18/h4-7,12-13,18H,2-3,8-11,15-16H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428791
PNG
(CHEMBL2333638)
Show SMILES FC(F)(F)c1cc(Cl)cc(COCC2(CCNCC2)c2ccccc2)c1
Show InChI InChI=1S/C20H21ClF3NO/c21-18-11-15(10-17(12-18)20(22,23)24)13-26-14-19(6-8-25-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,25H,6-9,13-14H2
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428752
PNG
(CHEMBL2333611)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C2CC2)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H31FN2O/c1-28-12-10-25(11-13-28,21-6-8-22(26)9-7-21)17-29-16-23-14-20(18-2-3-18)15-24(27-23)19-4-5-19/h6-9,14-15,18-19H,2-5,10-13,16-17H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428772
PNG
(CHEMBL2333625)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCC3CC23)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H29F4N3O/c1-31-10-7-24(8-11-31,18-2-4-20(26)5-3-18)16-33-15-21-13-19(25(27,28)29)14-23(30-21)32-9-6-17-12-22(17)32/h2-5,13-14,17,22H,6-12,15-16H2,1H3
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428760
PNG
(BMS-817693 | CHEMBL2333637)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H26F4N2O/c1-29-10-8-22(9-11-29,17-4-6-19(24)7-5-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-2-3-16/h4-7,12-13,16H,2-3,8-11,14-15H2,1H3
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428758
PNG
(CHEMBL2333605)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)nc(c1)C1CC1
Show InChI InChI=1S/C22H25F3N2O/c23-22(24,25)18-12-19(27-20(13-18)16-6-7-16)14-28-15-21(8-10-26-11-9-21)17-4-2-1-3-5-17/h1-5,12-13,16,26H,6-11,14-15H2
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428759
PNG
(CHEMBL2333604)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C23H27F3N2O/c1-28-11-9-22(10-12-28,18-5-3-2-4-6-18)16-29-15-20-13-19(23(24,25)26)14-21(27-20)17-7-8-17/h2-6,13-14,17H,7-12,15-16H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428760
PNG
(BMS-817693 | CHEMBL2333637)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H26F4N2O/c1-29-10-8-22(9-11-29,17-4-6-19(24)7-5-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-2-3-16/h4-7,12-13,16H,2-3,8-11,14-15H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428767
PNG
(CHEMBL2333630)
Show SMILES CN1CCC(COCc2cc(ccn2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C20H22F4N2O/c1-26-10-7-19(8-11-26,15-2-4-17(21)5-3-15)14-27-13-18-12-16(6-9-25-18)20(22,23)24/h2-6,9,12H,7-8,10-11,13-14H2,1H3
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n/an/a 2.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428768
PNG
(CHEMBL2333629)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCC(CC2)C#N)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H30F4N4O/c1-33-12-8-25(9-13-33,20-2-4-22(27)5-3-20)18-35-17-23-14-21(26(28,29)30)15-24(32-23)34-10-6-19(16-31)7-11-34/h2-5,14-15,19H,6-13,17-18H2,1H3
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428774
PNG
(CHEMBL2333623)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)nc(c1)N1CCCC1
Show InChI InChI=1S/C23H28F3N3O/c24-23(25,26)19-14-20(28-21(15-19)29-12-4-5-13-29)16-30-17-22(8-10-27-11-9-22)18-6-2-1-3-7-18/h1-3,6-7,14-15,27H,4-5,8-13,16-17H2
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n/an/a 2.70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428765
PNG
(CHEMBL2333632)
Show SMILES COc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C21H24F4N2O2/c1-27-9-7-20(8-10-27,15-3-5-17(22)6-4-15)14-29-13-18-11-16(21(23,24)25)12-19(26-18)28-2/h3-6,11-12H,7-10,13-14H2,1-2H3
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n/an/a 2.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428792
PNG
(CHEMBL2333620)
Show SMILES CCC(CC)Nc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C25H33F4N3O/c1-4-21(5-2)30-23-15-19(25(27,28)29)14-22(31-23)16-33-17-24(10-12-32(3)13-11-24)18-6-8-20(26)9-7-18/h6-9,14-15,21H,4-5,10-13,16-17H2,1-3H3,(H,30,31)
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428783
PNG
(CHEMBL2333646)
Show SMILES CN1CCC(COCc2cncc(Br)c2)(CC1)c1ccccc1
Show InChI InChI=1S/C19H23BrN2O/c1-22-9-7-19(8-10-22,17-5-3-2-4-6-17)15-23-14-16-11-18(20)13-21-12-16/h2-6,11-13H,7-10,14-15H2,1H3
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n/an/a 3.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428770
PNG
(CHEMBL2333627)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCC(C2)C#N)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F4N4O/c1-32-10-7-24(8-11-32,19-2-4-21(26)5-3-19)17-34-16-22-12-20(25(27,28)29)13-23(31-22)33-9-6-18(14-30)15-33/h2-5,12-13,18H,6-11,15-17H2,1H3
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n/an/a 3.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428791
PNG
(CHEMBL2333638)
Show SMILES FC(F)(F)c1cc(Cl)cc(COCC2(CCNCC2)c2ccccc2)c1
Show InChI InChI=1S/C20H21ClF3NO/c21-18-11-15(10-17(12-18)20(22,23)24)13-26-14-19(6-8-25-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,25H,6-9,13-14H2
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n/an/a 3.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428748
PNG
(CHEMBL2333615)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(F)c1
Show InChI InChI=1S/C23H26F4N2O/c1-29-9-7-22(8-10-29,17-3-2-4-19(24)11-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-5-6-16/h2-4,11-13,16H,5-10,14-15H2,1H3
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n/an/a 3.70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428776
PNG
(CHEMBL2333621)
Show SMILES CCN(C)c1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C23H29F4N3O/c1-4-30(3)21-14-18(23(25,26)27)13-20(28-21)15-31-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h5-8,13-14H,4,9-12,15-16H2,1-3H3
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n/an/a 3.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428771
PNG
(CHEMBL2333626)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CC=CC2)C(F)(F)F)(CC1)c1ccc(F)cc1 |c:17|
Show InChI InChI=1S/C24H27F4N3O/c1-30-12-8-23(9-13-30,18-4-6-20(25)7-5-18)17-32-16-21-14-19(24(26,27)28)15-22(29-21)31-10-2-3-11-31/h2-7,14-15H,8-13,16-17H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428766
PNG
(CHEMBL2333631)
Show SMILES CN1CCC(COCc2cc(cc(n2)C#N)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C21H22F3N3O/c1-27-9-7-20(8-10-27,16-5-3-2-4-6-16)15-28-14-19-12-17(21(22,23)24)11-18(13-25)26-19/h2-6,11-12H,7-10,14-15H2,1H3
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n/an/a 4.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428786
PNG
(CHEMBL2333643)
Show SMILES CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C20H21ClF4N2O/c1-27-8-6-19(7-9-27,14-2-4-16(22)5-3-14)13-28-12-17-10-15(20(23,24)25)11-18(21)26-17/h2-5,10-11H,6-9,12-13H2,1H3
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n/an/a 4.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428777
PNG
(CHEMBL2333619)
Show SMILES CCNc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C22H27F4N3O/c1-3-27-20-13-17(22(24,25)26)12-19(28-20)14-30-15-21(8-10-29(2)11-9-21)16-4-6-18(23)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,27,28)
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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428754
PNG
(CHEMBL2333609)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2(F)CC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C23H26F4N2O/c1-29-11-9-21(10-12-29,17-5-3-2-4-6-17)16-30-15-19-13-18(23(25,26)27)14-20(28-19)22(24)7-8-22/h2-6,13-14H,7-12,15-16H2,1H3
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n/an/a 5.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428755
PNG
(CHEMBL2333608)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2(F)CC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H25F5N2O/c1-30-10-8-21(9-11-30,16-2-4-18(24)5-3-16)15-31-14-19-12-17(23(26,27)28)13-20(29-19)22(25)6-7-22/h2-5,12-13H,6-11,14-15H2,1H3
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n/an/a 5.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428755
PNG
(CHEMBL2333608)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2(F)CC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H25F5N2O/c1-30-10-8-21(9-11-30,16-2-4-18(24)5-3-16)15-31-14-19-12-17(23(26,27)28)13-20(29-19)22(25)6-7-22/h2-5,12-13H,6-11,14-15H2,1H3
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n/an/a 5.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428753
PNG
(CHEMBL2333610)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CCCC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H30F4N2O/c1-31-12-10-24(11-13-31,19-6-8-21(26)9-7-19)17-32-16-22-14-20(25(27,28)29)15-23(30-22)18-4-2-3-5-18/h6-9,14-15,18H,2-5,10-13,16-17H2,1H3
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n/an/a 6.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428771
PNG
(CHEMBL2333626)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CC=CC2)C(F)(F)F)(CC1)c1ccc(F)cc1 |c:17|
Show InChI InChI=1S/C24H27F4N3O/c1-30-12-8-23(9-13-30,18-4-6-20(25)7-5-18)17-32-16-21-14-19(24(26,27)28)15-22(29-21)31-10-2-3-11-31/h2-7,14-15H,8-13,16-17H2,1H3
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n/an/a 6.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428781
PNG
(CHEMBL2333648)
Show SMILES FC(F)(F)c1cc(Cl)cc(COCC2(CCNCC2)c2ccccc2)n1
Show InChI InChI=1S/C19H20ClF3N2O/c20-15-10-16(25-17(11-15)19(21,22)23)12-26-13-18(6-8-24-9-7-18)14-4-2-1-3-5-14/h1-5,10-11,24H,6-9,12-13H2
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n/an/a 6.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428789
PNG
(CHEMBL2333640)
Show SMILES CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C20H22ClF3N2O/c1-26-9-7-19(8-10-26,15-5-3-2-4-6-15)14-27-13-17-11-16(20(22,23)24)12-18(21)25-17/h2-6,11-12H,7-10,13-14H2,1H3
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n/an/a 6.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428749
PNG
(CHEMBL2333614)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C23H26ClF3N2O/c1-29-9-7-22(8-10-29,17-3-2-4-19(24)11-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-5-6-16/h2-4,11-13,16H,5-10,14-15H2,1H3
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n/an/a 6.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428772
PNG
(CHEMBL2333625)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCC3CC23)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H29F4N3O/c1-31-10-7-24(8-11-31,18-2-4-20(26)5-3-18)16-33-15-21-13-19(25(27,28)29)14-23(30-21)32-9-6-17-12-22(17)32/h2-5,13-14,17,22H,6-12,15-16H2,1H3
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n/an/a 6.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428773
PNG
(CHEMBL2333624)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCCC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C24H30F3N3O/c1-29-13-9-23(10-14-29,19-7-3-2-4-8-19)18-31-17-21-15-20(24(25,26)27)16-22(28-21)30-11-5-6-12-30/h2-4,7-8,15-16H,5-6,9-14,17-18H2,1H3
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n/an/a 6.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428782
PNG
(CHEMBL2333647)
Show SMILES Clc1cc(COCC2(CCNCC2)c2ccccc2)cc(Cl)n1
Show InChI InChI=1S/C18H20Cl2N2O/c19-16-10-14(11-17(20)22-16)12-23-13-18(6-8-21-9-7-18)15-4-2-1-3-5-15/h1-5,10-11,21H,6-9,12-13H2
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n/an/a 6.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428753
PNG
(CHEMBL2333610)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CCCC2)C(F)(F)F)(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H30F4N2O/c1-31-12-10-24(11-13-31,19-6-8-21(26)9-7-19)17-32-16-22-14-20(25(27,28)29)15-23(30-22)18-4-2-3-5-18/h6-9,14-15,18H,2-5,10-13,16-17H2,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428759
PNG
(CHEMBL2333604)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C23H27F3N2O/c1-28-11-9-22(10-12-28,18-5-3-2-4-6-18)16-29-15-20-13-19(23(24,25)26)14-21(27-20)17-7-8-17/h2-6,13-14,17H,7-12,15-16H2,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428778
PNG
(CHEMBL2333618)
Show SMILES CCN(CC)c1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C24H31F4N3O/c1-4-31(5-2)22-15-19(24(26,27)28)14-21(29-22)16-32-17-23(10-12-30(3)13-11-23)18-6-8-20(25)9-7-18/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3
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n/an/a 7.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
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