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Compile Data Set for Download or QSAR

Found 1392 hits with Last Name = 'krause' and Initial = 'r'   
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013216
PNG
((racemic)Sodium salt of7-[4-(4-Fluoro-phenyl)-1,2-...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H32FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-8,13-15,18-19,26-27H,9-12H2,1-4H3,(H,28,29)/p-1/t18-,19-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Homo sapiens (Human))
BDBM50007261
PNG
(CHEMBL102091 | Sodium; 7-[4-(4-fluoro-phenyl)-2-is...)
Show SMILES CC(C)c1c(CCC(O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H30FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32)/p-1/t21?,22-/m1/s1
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n/an/a<0.0100n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of HMG-CoA reductase of rat liver


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013210
PNG
(CHEMBL162642 | Sodium salt of 7-[4-(4-Fluoro-pheny...)
Show SMILES CC(C)c1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H28FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t21-,22-/m1/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013217
PNG
(CHEMBL159951 | Sodium salt of7-[1-Cyclohexyl-4-(4-...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H36FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h8-11,16-17,20-22,29-30H,3-7,12-15H2,1-2H3,(H,31,32)/p-1/t21-,22-/m1/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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
Show InChI InChI=1S/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-/m0/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013212
PNG
(CHEMBL160102 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES CC(C)c1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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
Show InChI InChI=1S/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-/m0/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.04.098
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
Show InChI InChI=1S/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-/m0/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013219
PNG
(CHEMBL2375155 | Sodium salt of7-[1-Cyclohexyl-4-(4...)
Show SMILES [Na+].CC(C)c1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1
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n/an/a 0.106n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013221
PNG
(CHEMBL163277 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES CC(C)n1cc(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1C)-c1ccc(F)cc1
Show InChI InChI=1S/C21H28FNO4/c1-13(2)23-12-20(15-4-6-16(22)7-5-15)19(14(23)3)9-8-17(24)10-18(25)11-21(26)27/h4-7,12-13,17-18,24-25H,8-11H2,1-3H3,(H,26,27)/p-1/t17-,18-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209166
PNG
(3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-c...)
Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3
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n/an/a 0.340n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209168
PNG
((R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
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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n/an/a 0.480n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human SERT


Bioorg Med Chem Lett 17: 5647-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.083
BindingDB Entry DOI: 10.7270/Q2KP82Z6
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50007272
PNG
(CHEMBL102168 | Sodium; 6-[4'-fluoro-5-(4-fluoro-ph...)
Show SMILES CC(C)c1cc(Sc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/t20-,21?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.


J Med Chem 34: 2962-83 (1991)


Article DOI: 10.1021/jm00114a004
BindingDB Entry DOI: 10.7270/Q2C829WX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209172
PNG
((S)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013220
PNG
(CHEMBL161829 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES Cc1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)n1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209168
PNG
((R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013215
PNG
(CHEMBL2375156 | Sodium salt of7-[4-(4-Fluoro-pheny...)
Show SMILES [Na+].Cc1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H24FNO4.Na/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19;/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21+;/m0./s1
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n/an/a 0.830n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50007295
PNG
(CHEMBL2367823 | Sodium; 7-[4-(4-fluoro-phenyl)-2,6...)
Show SMILES [Na+].CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(C)(C)C
Show InChI InChI=1S/C25H32FNO4.Na/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16;/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of solubilized HMG-CoA reductase in rat liver.


J Med Chem 34: 2962-83 (1991)


Article DOI: 10.1021/jm00114a004
BindingDB Entry DOI: 10.7270/Q2C829WX
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014828
PNG
((E)-6-{2-[2,4-Bis-(4-fluoro-phenyl)-6-isopropyl-py...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H24F2N2O3/c1-15(2)24-22(12-11-21-13-20(31)14-23(32)33-21)25(16-3-7-18(27)8-4-16)30-26(29-24)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+/t20-,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


Article DOI: 10.1021/jm00163a010
BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014840
PNG
((E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyri...)
Show SMILES CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)C(C)(C)C
Show InChI InChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


Article DOI: 10.1021/jm00163a010
BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209175
PNG
(CHEMBL396537 | N,N-dimethyl-4-(5-nitro-1H-indol-3-...)
Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C16H19N3O2/c1-18(2)12-5-3-11(4-6-12)15-10-17-16-8-7-13(19(20)21)9-14(15)16/h3,7-10,12,17H,4-6H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014820
PNG
((E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-isopr...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)C1CCCCC1
Show InChI InChI=1S/C26H31FN2O3/c1-16(2)24-22(13-12-21-14-20(30)15-23(31)32-21)25(17-8-10-19(27)11-9-17)29-26(28-24)18-6-4-3-5-7-18/h8-13,16,18,20-21,30H,3-7,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


Article DOI: 10.1021/jm00163a010
BindingDB Entry DOI: 10.7270/Q22N5177
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209172
PNG
((S)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
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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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human SERT


Bioorg Med Chem Lett 17: 5647-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.083
BindingDB Entry DOI: 10.7270/Q2KP82Z6
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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n/an/a 1.10n/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)


Article DOI: 10.1016/j.bmcl.2015.04.098
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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n/an/a 1.10n/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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
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
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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n/an/a 1.20n/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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209166
PNG
(3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-c...)
Show SMILES CN(C)C1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3099-104 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.040
BindingDB Entry DOI: 10.7270/Q2QN66F8
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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n/an/a 1.60n/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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50007303
PNG
(6-(4'-Fluoro-3,5-diisopropyl-biphenyl-2-yloxymethy...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC2C[C@@H](O)CC(=O)O2)c(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H29FO4/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)28-13-20-11-19(26)12-23(27)29-20/h5-10,14-15,19-20,26H,11-13H2,1-4H3/t19-,20?/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.


J Med Chem 34: 2962-83 (1991)


Article DOI: 10.1021/jm00114a004
BindingDB Entry DOI: 10.7270/Q2C829WX
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
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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n/an/a 1.80n/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)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
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