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Compile Data Set for Download or QSAR

Found 1551 hits with Last Name = 'zhao' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50020310
PNG
(CHEMBL3288854)
Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1
Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-
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<0.300n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to FLT3 (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50020310
PNG
(CHEMBL3288854)
Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1
Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-
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<0.300n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to VEGFR3 (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18605
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-(difluorometh...)
Show SMILES FC(F)c1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F
Show InChI InChI=1S/C14H10F8N2O/c15-12(16)9-4-11(25)23-10-2-1-7(3-8(9)10)24(5-13(17,18)19)6-14(20,21)22/h1-4,12H,5-6H2,(H,23,25)
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0.400n/an/an/a 0.5n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18578
PNG
(6-[bis(2,2-difluoroethyl)amino]-4-(trifluoromethyl...)
Show SMILES FC(F)CN(CC(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H11F7N2O/c15-11(16)5-23(6-12(17)18)7-1-2-10-8(3-7)9(14(19,20)21)4-13(24)22-10/h1-4,11-12H,5-6H2,(H,22,24)
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0.5 -55.2n/an/a 0.400n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18607
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1,2-dih...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Br)c2c1
Show InChI InChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
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0.5n/an/an/a 1n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18606
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-chloro-1,2-di...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Cl)c2c1
Show InChI InChI=1S/C13H9ClF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
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0.5n/an/an/a 0.890n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1
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0.530n/an/an/an/a 0.000440 8.50E+58.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009386
PNG
(CHEMBL3233867)
Show SMILES C(CCN1CCC(CC1)c1nc2ccccc2o1)COCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2
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0.710n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009388
PNG
(CHEMBL3233869)
Show SMILES C(CCOCC1Oc2ccccc2OC1c1ccccc1)CCN1CCC(CC1)c1nc2ccccc2o1
Show InChI InChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2
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0.740n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)

More data for this
Ligand-Target Pair
NS3 Protease


(Hepatitis C Virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1
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0.970n/an/an/an/a 0.000530 5.40E+58.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373228
PNG
(CHEMBL253535)
Show SMILES Oc1cccc2OCc3c(ccc4[nH]c(=O)cc(c34)C(F)(F)F)-c12
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)10-6-14(23)21-11-5-4-8-9(15(10)11)7-24-13-3-1-2-12(22)16(8)13/h1-6,22H,7H2,(H,21,23)
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18601
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-methyl-1,2-di...)
Show SMILES Cc1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F
Show InChI InChI=1S/C14H12F6N2O/c1-8-4-12(23)21-11-3-2-9(5-10(8)11)22(6-13(15,16)17)7-14(18,19)20/h2-5H,6-7H2,1H3,(H,21,23)
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1.40n/an/an/a 0.800n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170036
PNG
(CHEMBL3805396)
Show SMILES Clc1ccc(cc1Cl)-n1nc(OCCCN2CCCCC2)ccc1=O
Show InChI InChI=1S/C18H21Cl2N3O2/c19-15-6-5-14(13-16(15)20)23-18(24)8-7-17(21-23)25-12-4-11-22-9-2-1-3-10-22/h5-8,13H,1-4,9-12H2
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1.40n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...


Citation and Details
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18588
PNG
(6-[(2,2-difluoroethyl)(2,2,2-trifluoroethyl)amino]...)
Show SMILES FC(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H10F8N2O/c15-11(16)5-24(6-13(17,18)19)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)
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1.70 -52.1n/an/a 0.200n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92408
PNG
(NS3 protease inhibitor, analog 1)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22?,25-,30?,32-,40-/m1/s1
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1.89n/an/an/an/a 0.00220 1.10E+68.0n/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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2n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to VEGFR1 (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18579
PNG
(6-[(2-chloro-2,2-difluoroethyl)(2,2-difluoroethyl)...)
Show SMILES FC(F)CN(CC(F)(F)Cl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H10ClF7N2O/c15-13(18,19)6-24(5-11(16)17)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)
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2.30 -51.3n/an/a 0.400n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18589
PNG
(6-[(2-chloroethyl)(2,2,2-trifluoroethyl)amino]-4-(...)
Show SMILES FC(F)(F)CN(CCCl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H11ClF6N2O/c15-3-4-23(7-13(16,17)18)8-1-2-11-9(5-8)10(14(19,20)21)6-12(24)22-11/h1-2,5-6H,3-4,7H2,(H,22,24)
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2.60 -51.0n/an/a 0.5n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18584
PNG
(6-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trif...)
Show SMILES CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C15H14F6N2O/c1-8(2)23(7-14(16,17)18)9-3-4-12-10(5-9)11(15(19,20)21)6-13(24)22-12/h3-6,8H,7H2,1-2H3,(H,22,24)
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2.90 -50.7n/an/a 0.900n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373227
PNG
(CHEMBL257751)
Show SMILES Oc1cccc2c1c1ccc3[nH]c(=O)cc(c3c1oc2=O)C(F)(F)F
Show InChI InChI=1S/C17H8F3NO4/c18-17(19,20)9-6-12(23)21-10-5-4-7-13-8(2-1-3-11(13)22)16(24)25-15(7)14(9)10/h1-6,22H,(H,21,23)
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18599
PNG
(6-[ethyl(3-oxobutan-2-yl)amino]-4-(trifluoromethyl...)
Show SMILES CCN(C(C)C(C)=O)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2O2/c1-4-21(9(2)10(3)22)11-5-6-14-12(7-11)13(16(17,18)19)8-15(23)20-14/h5-9H,4H2,1-3H3,(H,20,23)
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3.10n/an/an/a 5.80n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50020310
PNG
(CHEMBL3288854)
Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1
Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-
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3.80n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to VEGFR2 (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis


J Med Chem 56: 4671-90 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Kit (Kit)


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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4n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to c-KIT (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373240
PNG
(CHEMBL427898)
Show SMILES COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c34)c12
Show InChI InChI=1S/C18H13NO5/c1-8-7-13(21)19-10-4-3-9-15-12(6-5-11(20)17(15)23-2)24-18(22)16(9)14(8)10/h3-7,20H,1-2H3,(H,19,21)
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4n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009383
PNG
(CHEMBL3233865)
Show SMILES C(COCC1Oc2ccccc2OC1c1ccccc1)CN1CCC(CC1)c1nc2ccccc2o1
Show InChI InChI=1S/C30H32N2O4/c1-2-9-22(10-3-1)29-28(34-26-13-6-7-14-27(26)35-29)21-33-20-8-17-32-18-15-23(16-19-32)30-31-24-11-4-5-12-25(24)36-30/h1-7,9-14,23,28-29H,8,15-21H2
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4.10n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373231
PNG
(CHEMBL427731)
Show SMILES COc1c(O)ccc2OCc3c(ccc4[nH]c(=O)cc(C)c34)-c12
Show InChI InChI=1S/C18H15NO4/c1-9-7-15(21)19-12-4-3-10-11(16(9)12)8-23-14-6-5-13(20)18(22-2)17(10)14/h3-7,20H,8H2,1-2H3,(H,19,21)
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5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190793
PNG
(CHEMBL268939 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170024
PNG
(CHEMBL3806193)
Show SMILES CC1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C19H23Cl2N3O2/c1-14-7-10-23(11-8-14)9-2-12-26-18-5-6-19(25)24(22-18)15-3-4-16(20)17(21)13-15/h3-6,13-14H,2,7-12H2,1H3
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5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18602
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-ethyl-1,2-dih...)
Show SMILES CCc1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F
Show InChI InChI=1S/C15H14F6N2O/c1-2-9-5-13(24)22-12-4-3-10(6-11(9)12)23(7-14(16,17)18)8-15(19,20)21/h3-6H,2,7-8H2,1H3,(H,22,24)
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5.40n/an/an/a 12n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18612
PNG
(6-bisalkylamino-2-quinolinone, 8c | 6-{[(2R)-1-chl...)
Show SMILES C[C@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C15H13ClF6N2O/c1-8(6-16)24(7-14(17,18)19)9-2-3-12-10(4-9)11(15(20,21)22)5-13(25)23-12/h2-5,8H,6-7H2,1H3,(H,23,25)/t8-/m1/s1
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5.40n/an/an/a 3.70n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18590
PNG
(6-[(2,2-dichloroethyl)(2,2,2-trifluoroethyl)amino]...)
Show SMILES FC(F)(F)CN(CC(Cl)Cl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H10Cl2F6N2O/c15-11(16)5-24(6-13(17,18)19)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)
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6 -48.8n/an/a 1.60n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190791
PNG
(CHEMBL210865 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18593
PNG
(6-[(2-hydroxyethyl)(2,2,2-trifluoroethyl)amino]-4-...)
Show SMILES OCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H12F6N2O2/c15-13(16,17)7-22(3-4-23)8-1-2-11-9(5-8)10(14(18,19)20)6-12(24)21-11/h1-2,5-6,23H,3-4,7H2,(H,21,24)
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6.60 -48.6n/an/a 7.90n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190789
PNG
(CHEMBL208565 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1
Show InChI InChI=1S/C16H18N2OS/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373225
PNG
(CHEMBL450334)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc-3c(OCc4ccccc-34)c12
Show InChI InChI=1S/C17H10F3NO2/c18-17(19,20)12-7-14(22)21-13-6-5-11-10-4-2-1-3-9(10)8-23-16(11)15(12)13/h1-7H,8H2,(H,21,22)
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8n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170030
PNG
(CHEMBL3805989)
Show SMILES Fc1ccc(cc1F)-n1nc(OCCCN2CCCCC2)ccc1=O
Show InChI InChI=1S/C18H21F2N3O2/c19-15-6-5-14(13-16(15)20)23-18(24)8-7-17(21-23)25-12-4-11-22-9-2-1-3-10-22/h5-8,13H,1-4,9-12H2
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8n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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8n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDGFR-beta (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009381
PNG
(CHEMBL3233863)
Show SMILES CC1Oc2ccccc2OC1COCCCN1CCC(CC1)c1nc2ccccc2o1
Show InChI InChI=1S/C25H30N2O4/c1-18-24(30-23-10-5-4-9-22(23)29-18)17-28-16-6-13-27-14-11-19(12-15-27)25-26-20-7-2-3-8-21(20)31-25/h2-5,7-10,18-19,24H,6,11-17H2,1H3
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8.20n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50373236
PNG
(CHEMBL401711)
Show SMILES Cc1cc(=O)[nH]c2ccc3c4c(cccc4oc(=O)c3c12)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H19NO5/c1-11-10-16(24)23-14-9-8-12-18-13(20(25)28-22(2,3)4)6-5-7-15(18)27-21(26)19(12)17(11)14/h5-10H,1-4H3,(H,23,24)
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8.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay


Bioorg Med Chem Lett 18: 3431-5 (2008)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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9n/an/an/an/an/an/an/an/a



Qilu Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to VEGFR2 (unknown origin)


Eur J Med Chem 82: 139-51 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM18580
PNG
(6-[methyl(2,2,2-trifluoroethyl)amino]-4-(trifluoro...)
Show SMILES CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C13H10F6N2O/c1-21(6-12(14,15)16)7-2-3-10-8(4-7)9(13(17,18)19)5-11(22)20-10/h2-5H,6H2,1H3,(H,20,22)
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9 -47.8n/an/a 9.80n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18610
PNG
(6-[(2,2,2-trifluoroethyl)[(2R)-1,1,1-trifluoroprop...)
Show SMILES C[C@@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H11F9N2O/c1-7(14(19,20)21)26(6-13(16,17)18)8-2-3-11-9(4-8)10(15(22,23)24)5-12(27)25-11/h2-5,7H,6H2,1H3,(H,25,27)/t7-/m1/s1
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9.20n/an/an/a 2.30n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170025
PNG
(CHEMBL3805101)
Show SMILES CC1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C19H24ClN3O2/c1-15-9-12-22(13-10-15)11-2-14-25-18-7-8-19(24)23(21-18)17-5-3-16(20)4-6-17/h3-8,15H,2,9-14H2,1H3
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9.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18613
PNG
(6-bisalkylamino-2-quinolinone, 8d | 6-{[(2S)-1-chl...)
Show SMILES C[C@@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C15H13ClF6N2O/c1-8(6-16)24(7-14(17,18)19)9-2-3-12-10(4-9)11(15(20,21)22)5-13(25)23-12/h2-5,8H,6-7H2,1H3,(H,23,25)/t8-/m0/s1
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9.80n/an/an/a 3.60n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1527-31 (2007)

More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170037
PNG
(CHEMBL3805081)
Show SMILES Clc1ccc(cc1)-n1nc(OCCCN2CCCCC2)ccc1=O
Show InChI InChI=1S/C18H22ClN3O2/c19-15-5-7-16(8-6-15)22-18(23)10-9-17(20-22)24-14-4-13-21-11-2-1-3-12-21/h5-10H,1-4,11-14H2
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9.80n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...


Citation and Details
More data for this
Ligand-Target Pair
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