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BDBM31053 8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-piperazin-1-yl]-5H-pyrimido[5,4-b]indole::8-fluoro-4-[4-(3-methoxyphenyl)-3-methyl-1-piperazinyl]-5H-pyrimido[5,4-b]indole::8-fluoro-4-[4-(3-methoxyphenyl)-3-methyl-piperazino]-5H-pyrimid[5,4-b]indole::8-fluoro-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole::MLS000078397::SMR000040930::cid_659940

SMILES: COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12

InChI Key: InChIKey=LKIZLUUZCMZBLW-UHFFFAOYSA-N

Data: 7 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 31053   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 866n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2S46Q8P
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 1.82E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
To measure 5-HT1E activity, a Chinese Hamster Ovary (CHO) cell line was developed at the Scripps Molecular Research Institute Screening center. This ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2KH0KNM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 934n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_IC50_CS_5H1E_Antagonists Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2D50KC1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 1.04E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/an/an/a 1.53E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 1.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q26Q1VNZ
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 2.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2319T8T
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/an/an/a 8.78E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PR7TCX
More data for this
Ligand-Target Pair