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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'cunningham' and Initial = 'ma'   
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))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173710
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(cccc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-13(11)14-8-17-15-10(7-16)4-3-5-12(14)15/h3-5,8,11,13,17H,6,9H2,1-2H3/t11-,13+/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173717
PNG
(((1S,2S)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl)-N,...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173712
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1-et...)
Show SMILES CCn1cc([C@H]2C[C@@H]2CN(C)C)c2cc(ccc12)C#N
Show InChI InChI=1S/C17H21N3/c1-4-20-11-16(14-8-13(14)10-19(2)3)15-7-12(9-18)5-6-17(15)20/h5-7,11,13-14H,4,8,10H2,1-3H3/t13-,14+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50162700
PNG
(3-(3-(dimethylamino)propyl)-1H-indole-5-carbonitri...)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C14H17N3/c1-17(2)7-3-4-12-10-16-14-6-5-11(9-15)8-13(12)14/h5-6,8,10,16H,3-4,7H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173717
PNG
(((1S,2S)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl)-N,...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50162708
PNG
(3-(5-fluoro-1H-indol-3-yl)-N,N-dimethylpropan-1-am...)
Show SMILES CN(C)CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-16(2)7-3-4-10-9-15-13-6-5-11(14)8-12(10)13/h5-6,8-9,15H,3-4,7H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173706
PNG
(3-((1R,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173713
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1-me...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(cc12)C#N
Show InChI InChI=1S/C16H19N3/c1-18(2)9-12-7-13(12)15-10-19(3)16-5-4-11(8-17)6-14(15)16/h4-6,10,12-13H,7,9H2,1-3H3/t12-,13+/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173709
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(ccc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-13(11)14-8-17-15-5-10(7-16)3-4-12(14)15/h3-5,8,11,13,17H,6,9H2,1-2H3/t11-,13+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173705
PNG
((-)3-((1R,2R)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m0/s1
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8.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173714
PNG
(CHEMBL364050 | [(1S,2S)-2-(7-Fluoro-1H-indol-3-yl)...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-6-11(9)12-7-16-14-10(12)4-3-5-13(14)15/h3-5,7,9,11,16H,6,8H2,1-2H3/t9-,11+/m1/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173703
PNG
((-)[(1R,2S)-2-(5-Fluoro-1H-indol-3-yl)-cyclopropyl...)
Show SMILES CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11-/m0/s1
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173711
PNG
((+)3-((1S,2R)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12-/m0/s1
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17n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173703
PNG
((-)[(1R,2S)-2-(5-Fluoro-1H-indol-3-yl)-cyclopropyl...)
Show SMILES CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11-/m0/s1
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24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173701
PNG
(CHEMBL194960 | [(1S,2S)-2-(6-Fluoro-1H-indol-3-yl)...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-12(9)13-7-16-14-6-10(15)3-4-11(13)14/h3-4,6-7,9,12,16H,5,8H2,1-2H3/t9-,12+/m1/s1
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173704
PNG
((-)[(1R,2R)-2-(5-Fluoro-1H-indol-3-yl)-cyclopropyl...)
Show SMILES CN(C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11+/m0/s1
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41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173716
PNG
(CHEMBL194909 | [(1S,2S)-2-(4-Fluoro-1H-indol-3-yl)...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(F)c12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-6-10(9)11-7-16-13-5-3-4-12(15)14(11)13/h3-5,7,9-10,16H,6,8H2,1-2H3/t9-,10+/m1/s1
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59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human norepinephrine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173707
PNG
((+)[(1S,2R)-2-(5-Fluoro-1H-indol-3-yl)-cyclopropyl...)
Show SMILES CN(C)C[C@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11-/m1/s1
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100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173702
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c12
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)13-8-17-14-5-3-4-10(7-16)15(13)14/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human dopamine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173702
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c12
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)13-8-17-14-5-3-4-10(7-16)15(13)14/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human norepinephrine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human dopamine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human dopamine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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4.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human norepinephrine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108639
PNG
(CHEMBL3596448)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F |r|
Show InChI InChI=1/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/s2
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108631
PNG
(CHEMBL3596446)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1 |r|
Show InChI InChI=1/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108638
PNG
(CHEMBL3596447)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C |r|
Show InChI InChI=1/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to human NK1 receptor


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106366
PNG
(CHEMBL3596493)
Show SMILES CCN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
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n/an/a 0.25n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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n/an/a 0.290n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106358
PNG
(CHEMBL3596485)
Show SMILES Fc1cc(cc(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.320n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106367
PNG
(CHEMBL3596494)
Show SMILES CC(C)N1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106356
PNG
(CHEMBL3596483)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106356
PNG
(CHEMBL3596483)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2
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n/an/a 0.590n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106359
PNG
(CHEMBL3596486)
Show SMILES Fc1cc(c(F)cc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.910n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108630
PNG
(CHEMBL3596482)
Show SMILES COc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO2/c1-32-25-9-7-21(8-10-25)22-15-20(16-24(17-22)27(28,29)30)18-33-19-26(11-13-31-14-12-26)23-5-3-2-4-6-23/h2-10,15-17,31H,11-14,18-19H2,1H3
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n/an/a 0.930n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106357
PNG
(CHEMBL3596484)
Show SMILES Fc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106361
PNG
(CHEMBL3596488)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C27H24ClF3N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106362
PNG
(CHEMBL3596489)
Show SMILES Cc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108637
PNG
(CHEMBL3596456)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C25H25F3N2O/c26-25(27,28)23-15-19(14-21(16-23)20-6-10-29-11-7-20)17-31-18-24(8-12-30-13-9-24)22-4-2-1-3-5-22/h1-7,10-11,14-16,30H,8-9,12-13,17-18H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106368
PNG
(CHEMBL3596495)
Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C2CC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C30H29F3N2O/c31-30(32,33)27-17-23(16-25(18-27)24-8-6-22(19-34)7-9-24)20-36-21-29(26-4-2-1-3-5-26)12-14-35(15-13-29)28-10-11-28/h1-9,16-18,28H,10-15,20-21H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106364
PNG
(CHEMBL3596491)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(nc1)C#N
Show InChI InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106369
PNG
(CHEMBL3596496)
Show SMILES FC(F)(F)c1cc(COCC2(CCN(Cc3ccccc3)CC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C34H31F3N2O/c35-34(36,37)32-20-28(19-30(21-32)29-13-11-26(22-38)12-14-29)24-40-25-33(31-9-5-2-6-10-31)15-17-39(18-16-33)23-27-7-3-1-4-8-27/h1-14,19-21H,15-18,23-25H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
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