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6 similar compounds to monomer 50356285

Compile data set for download or QSAR
Wt: 430.4
BDBM23402
Wt: 412.4
BDBM50356283
Wt: 413.4
BDBM50356284
Wt: 430.4
BDBM50356286
Wt: 448.4
BDBM50356287
Wt: 428.4
BDBM50410310

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 23402,50356283,50356284,50356286,50356287,50410310   
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
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356287
PNG
(CHEMBL1910941)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cc(F)cc(F)c1
Show InChI InChI=1S/C20H18F2N4O4S/c21-13-8-12(9-14(22)10-13)11-24-20(28)17-18(27)16-15(4-3-5-23-16)19(25-17)26-6-1-2-7-31(26,29)30/h3-5,8-10,27H,1-2,6-7,11H2,(H,24,28)
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PubMed
1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356286
PNG
(CHEMBL1910940)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cccc(F)c1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-6-3-5-13(11-14)12-23-20(27)17-18(26)16-15(7-4-8-22-16)19(24-17)25-9-1-2-10-30(25,28)29/h3-8,11,26H,1-2,9-10,12H2,(H,23,27)
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5.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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7.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356284
PNG
(CHEMBL1910938)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cccnc1
Show InChI InChI=1S/C19H19N5O4S/c25-17-15-14(6-4-8-21-15)18(24-9-1-2-10-29(24,27)28)23-16(17)19(26)22-12-13-5-3-7-20-11-13/h3-8,11,25H,1-2,9-10,12H2,(H,22,26)
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1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356283
PNG
(CHEMBL246535)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H20N4O4S/c25-18-16-15(9-6-10-21-16)19(24-11-4-5-12-29(24,27)28)23-17(18)20(26)22-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H,22,26)
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1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 0.5n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 2.5n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 10n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
Strand transfer inhibitory activity against HIV-1 integrase


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356286
PNG
(CHEMBL1910940)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cccc(F)c1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-6-3-5-13(11-14)12-23-20(27)17-18(26)16-15(7-4-8-22-16)19(24-17)25-9-1-2-10-30(25,28)29/h3-8,11,26H,1-2,9-10,12H2,(H,23,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356287
PNG
(CHEMBL1910941)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cc(F)cc(F)c1
Show InChI InChI=1S/C20H18F2N4O4S/c21-13-8-12(9-14(22)10-13)11-24-20(28)17-18(27)16-15(4-3-5-23-16)19(25-17)26-6-1-2-7-31(26,29)30/h3-5,8-10,27H,1-2,6-7,11H2,(H,24,28)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 120n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 23n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 50n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV integrase


Bioorg Med Chem Lett 16: 3989-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.016
BindingDB Entry DOI: 10.7270/Q29K49T8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50410310
PNG
(CHEMBL2079773)
Show SMILES [O-]c1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)[N-]Cc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9H,1-2,10-12H2,(H2,23,26,27)/p-2
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Tibotec BVBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human immunodeficiency virus type 1 integrase


J Med Chem 48: 1930-40 (2005)


Article DOI: 10.1021/jm049559q
BindingDB Entry DOI: 10.7270/Q29Z94FZ
More data for this
Ligand-Target Pair
HIV-1 Integrase


(Human immunodeficiency virus type 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 44n/an/an/an/a7.322



Gilead Sciences Inc.



Assay Description
In the 3-end joining assay, the biotinylated donor DNA was bound to streptavidin-coated plates, and integrase was added to each well to allow process...


J Mol Biol 380: 504-19 (2008)


Article DOI: 10.1016/j.jmb.2008.04.054
BindingDB Entry DOI: 10.7270/Q2707ZQF
More data for this
Ligand-Target Pair
HIV-1 Integrase


(Human immunodeficiency virus type 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 13n/an/an/an/a7.237



GSK



Assay Description
Purified recombinant integrase was first combined in a complex with biotinylated donor DNA- streptavidin-coated SPA beads. The complex was preincubat...


Bioorg Med Chem Lett 19: 1802-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.090
BindingDB Entry DOI: 10.7270/Q2Z899QM
More data for this
Ligand-Target Pair