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10 similar compounds to monomer 50206009

Compile data set for download or QSAR
Wt: 361.3
BDBM50045004
Purchase
Wt: 375.3
BDBM50131445
Wt: 1612.9
BDBM50082071
Wt: 357.4
BDBM50082081
Wt: 453.5
BDBM50167506
Wt: 390.4
BDBM50206012
Wt: 388.7
BDBM50206010
Wt: 413.7
BDBM50206011
Wt: 164.2
BDBM50229671
Wt: 179.2
BDBM50229686

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 50045004,50131445,50082071,50082081,50167506,50206012,50206010,50206011,50229671,50229686   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082081
PNG
(CHEMBL3422581)
Show SMILES Fc1ncccc1-c1ccc(NC(=O)CCCCN2CCOCC2)cc1
Show InChI InChI=1S/C20H24FN3O2/c21-20-18(4-3-10-22-20)16-6-8-17(9-7-16)23-19(25)5-1-2-11-24-12-14-26-15-13-24/h3-4,6-10H,1-2,5,11-15H2,(H,23,25)
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85n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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4.42E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2283-6 (1987)


Article DOI: 10.1021/jm00395a017
BindingDB Entry DOI: 10.7270/Q2R78HFX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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2.32E+5n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)


Article DOI: 10.1021/jm00395a017
BindingDB Entry DOI: 10.7270/Q2R78HFX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082081
PNG
(CHEMBL3422581)
Show SMILES Fc1ncccc1-c1ccc(NC(=O)CCCCN2CCOCC2)cc1
Show InChI InChI=1S/C20H24FN3O2/c21-20-18(4-3-10-22-20)16-6-8-17(9-7-16)23-19(25)5-1-2-11-24-12-14-26-15-13-24/h3-4,6-10H,1-2,5,11-15H2,(H,23,25)
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n/an/an/an/a 2.73E+4n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by patch-clamp electrophysiology assay


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167506
PNG
(CHEMBL3799132)
Show SMILES COc1ccc(N2CCCCC2)c(CN\C(N)=N\C(=O)c2ccc(C[C@H](N)C(O)=O)cc2)c1
Show InChI InChI=1S/C24H31N5O4/c1-33-19-9-10-21(29-11-3-2-4-12-29)18(14-19)15-27-24(26)28-22(30)17-7-5-16(6-8-17)13-20(25)23(31)32/h5-10,14,20H,2-4,11-13,15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t20-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.41E+6n/an/an/an/an/an/a



Gedeon Richter Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG expressed in mammalian cells


Bioorg Med Chem Lett 13: 2773-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00492-x
BindingDB Entry DOI: 10.7270/Q2QZ2BGZ
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.80n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DNA gyrase supercoiling in Escherichia coli.


Bioorg Med Chem Lett 8: 97-100 (1998)


Article DOI: 10.1016/s0960-894x(97)10197-4
BindingDB Entry DOI: 10.7270/Q25141DT
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 2.76E+3n/an/an/an/an/an/a



Sterling-Winthrop Research Institute

Curated by ChEMBL


Assay Description
Gyrase inhibitory activity against Escherichia coli


J Med Chem 31: 1694-7 (1988)


Article DOI: 10.1021/jm00117a005
BindingDB Entry DOI: 10.7270/Q2RX9F84
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.41E+6n/an/an/an/an/an/a



Reverse proteomics research institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against potassium channel HERG


Bioorg Med Chem Lett 15: 2886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.080
BindingDB Entry DOI: 10.7270/Q29S1S7C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.41E+6n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique


Bioorg Med Chem 16: 6252-60 (2008)


Article DOI: 10.1016/j.bmc.2008.04.028
BindingDB Entry DOI: 10.7270/Q25D8T25
More data for this
Ligand-Target Pair
NR1/NR2A


(Homo sapiens (Human))
BDBM50206010
PNG
(CHEMBL3945685)
Show SMILES Cc1sc2nc(Cn3nc(cc3Cl)C(F)(F)F)cc(=O)n2c1C1CC1
Show InChI InChI=1S/C15H12ClF3N4OS/c1-7-13(8-2-3-8)23-12(24)4-9(20-14(23)25-7)6-22-11(16)5-10(21-22)15(17,18)19/h4-5,8H,2-3,6H2,1H3
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n/an/an/an/a 270n/an/an/an/a



Genentech Inc

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flu...


ACS Med Chem Lett 8: 84-89 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00388
BindingDB Entry DOI: 10.7270/Q2VX0JH1
More data for this
Ligand-Target Pair
NR1/NR2A


(Homo sapiens (Human))
BDBM50206011
PNG
(CHEMBL3955420)
Show SMILES CCNC(=O)c1c(C)ccc2nc(Cn3nc(cc3Cl)C(F)(F)F)cc(=O)n12
Show InChI InChI=1S/C17H15ClF3N5O2/c1-3-22-16(28)15-9(2)4-5-13-23-10(6-14(27)26(13)15)8-25-12(18)7-11(24-25)17(19,20)21/h4-7H,3,8H2,1-2H3,(H,22,28)
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n/an/an/an/a 2.50E+3n/an/an/an/a



Genentech Inc

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flu...


ACS Med Chem Lett 8: 84-89 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00388
BindingDB Entry DOI: 10.7270/Q2VX0JH1
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50206012
PNG
(CHEMBL3956817)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1[C@H](O)C[C@@H]2O[C@H](CCC(O)=O)CCC[C@H]12
Show InChI InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-8-4-7-17(10-12-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17+,18-,19-,20-,21+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by Fura 2-AM dye based fluorescence...


ACS Med Chem Lett 8: 107-112 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00415
BindingDB Entry DOI: 10.7270/Q2R78H6S
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50206012
PNG
(CHEMBL3956817)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1[C@H](O)C[C@@H]2O[C@H](CCC(O)=O)CCC[C@H]12
Show InChI InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-8-4-7-17(10-12-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17+,18-,19-,20-,21+/m1/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level by HTRF method


ACS Med Chem Lett 8: 107-112 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00415
BindingDB Entry DOI: 10.7270/Q2R78H6S
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50206012
PNG
(CHEMBL3956817)
Show SMILES O[C@@H](COc1ccccc1)\C=C\[C@H]1[C@H](O)C[C@@H]2O[C@H](CCC(O)=O)CCC[C@H]12
Show InChI InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-8-4-7-17(10-12-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17+,18-,19-,20-,21+/m1/s1
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n/an/an/an/a 3.80n/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human prostaglandin FP receptor expressed in CHO cells assessed as increase in intracellular calcium level by Fura 2-AM dye based...


ACS Med Chem Lett 8: 107-112 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00415
BindingDB Entry DOI: 10.7270/Q2R78H6S
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 2.07E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibitory concentration against DNA-gyrase


J Med Chem 31: 503-6 (1988)


Article DOI: 10.1021/jm00398a003
BindingDB Entry DOI: 10.7270/Q23B62BK
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/an/a 1.20E+4n/an/an/an/an/a



CNRS-CPBS/UMR 5236

Curated by ChEMBL


Assay Description
Binding affinity to first site on human serum albumin by SPR


Antimicrob Agents Chemother 53: 1528-31 (2009)


Article DOI: 10.1128/AAC.00971-08
BindingDB Entry DOI: 10.7270/Q2SN09ZK
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 4.98E+3n/an/an/an/an/an/a


TBA

Assay Description
In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FX7CM7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229671
PNG
(CHEMBL311008)
Show SMILES C1C[C@@]2(CC[N@]1C2)n1cncn1
Show InChI InChI=1S/C8H12N4/c1-3-11-4-2-8(1,5-11)12-7-9-6-10-12/h6-7H,1-5H2
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n/an/a 3.99E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]quinuclidinyl benzilate (QNB) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
BindingDB Entry DOI: 10.7270/Q2TF00K5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229686
PNG
(CHEMBL311989)
Show SMILES Nc1ncn(n1)[C@H]1C[N@@]2CC[C@H]1C2
Show InChI InChI=1S/C8H13N5/c9-8-10-5-13(11-8)7-4-12-2-1-6(7)3-12/h5-7H,1-4H2,(H2,9,11)/t6-,7-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]oxotremorine-M (OXO-M) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
BindingDB Entry DOI: 10.7270/Q2TF00K5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229686
PNG
(CHEMBL311989)
Show SMILES Nc1ncn(n1)[C@H]1C[N@@]2CC[C@H]1C2
Show InChI InChI=1S/C8H13N5/c9-8-10-5-13(11-8)7-4-12-2-1-6(7)3-12/h5-7H,1-4H2,(H2,9,11)/t6-,7-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]quinuclidinyl benzilate (QNB) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
BindingDB Entry DOI: 10.7270/Q2TF00K5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50229671
PNG
(CHEMBL311008)
Show SMILES C1C[C@@]2(CC[N@]1C2)n1cncn1
Show InChI InChI=1S/C8H12N4/c1-3-11-4-2-8(1,5-11)12-7-9-6-10-12/h6-7H,1-5H2
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n/an/a 79n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]oxotremorine-M (OXO-M) from rat cerebral cortex muscarinic receptor.


J Med Chem 35: 2392-406 (1992)


Article DOI: 10.1021/jm00091a007
BindingDB Entry DOI: 10.7270/Q2TF00K5
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.66E+4n/an/an/an/an/an/a



Universit£ Paris Diderot

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase GyrA/GyrB assessed as reduction of enzyme supercoiling activity using relaxed pBR322 DNA substrat...


Bioorg Med Chem 21: 948-56 (2013)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.42E+6n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ERG current by patch clamp assay


Bioorg Med Chem Lett 23: 3848-51 (2013)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Paris 6

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase GyrA/GyrB


Antimicrob Agents Chemother 52: 2909-14 (2008)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082081
PNG
(CHEMBL3422581)
Show SMILES Fc1ncccc1-c1ccc(NC(=O)CCCCN2CCOCC2)cc1
Show InChI InChI=1S/C20H24FN3O2/c21-20-18(4-3-10-22-20)16-6-8-17(9-7-16)23-19(25)5-1-2-11-24-12-14-26-15-13-24/h3-4,6-10H,1-2,5,11-15H2,(H,23,25)
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n/an/an/an/a 145n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50082071
PNG
(CHEMBL3422512)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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n/an/an/an/a 182n/an/an/an/a



UMR7247; Universit£ Fran£ois Rabelais Tours; IFCE)

Curated by ChEMBL


Assay Description
Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 ...


J Med Chem 58: 3459-70 (2015)


Article DOI: 10.1021/jm5019675
BindingDB Entry DOI: 10.7270/Q2JD4ZHJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Escherichia coli)
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Paris 6

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase GyrA/GyrB


Antimicrob Agents Chemother 52: 2909-14 (2008)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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n/an/a 1.41E+6n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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n/an/a 5.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair