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BDBM25351 N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide::Raltegravir

SMILES: Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C

InChI Key: InChIKey=CZFFBEXEKNGXKS-UHFFFAOYSA-N

Data: 1 KI  67 IC50

PDB links: 7 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 68 hits for monomerid = 25351   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 5n/an/an/an/an/an/a



University of Silesia

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr


Bioorg Med Chem 19: 5000-5 (2011)


Article DOI: 10.1016/j.bmc.2011.06.054
BindingDB Entry DOI: 10.7270/Q2SN0CTM
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 7n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA


ACS Med Chem Lett 4: 606-11 (2013)


Article DOI: 10.1021/ml400009t
BindingDB Entry DOI: 10.7270/Q2WQ06QT
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELI...


ACS Med Chem Lett 4: 606-11 (2013)


Article DOI: 10.1021/ml400009t
BindingDB Entry DOI: 10.7270/Q2WQ06QT
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 900n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCTCTAGCAGT-3' and 5'-ACTGCTAGAGATTTTCCACA-3' as substrate after 1 hr by...


ACS Med Chem Lett 4: 606-11 (2013)


Article DOI: 10.1021/ml400009t
BindingDB Entry DOI: 10.7270/Q2WQ06QT
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 9n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase


Bioorg Med Chem Lett 18: 2891-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.089
BindingDB Entry DOI: 10.7270/Q2D50QRM
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 7n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity


Bioorg Med Chem Lett 18: 2891-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.089
BindingDB Entry DOI: 10.7270/Q2D50QRM
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 67n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA


Bioorg Med Chem Lett 19: 3615-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.132
BindingDB Entry DOI: 10.7270/Q26H4M7R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 80n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA


Bioorg Med Chem Lett 19: 3615-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.132
BindingDB Entry DOI: 10.7270/Q26H4M7R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV1 LTR U5 donor DNA substrate pretreated for...


Bioorg Med Chem 27: 3595-3604 (2019)


Article DOI: 10.1016/j.bmc.2019.06.044
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 58n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated f...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111617
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF ...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111617
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 2n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV integrase strand transfer activity


Bioorg Med Chem 27: 3836-3845 (2019)


Article DOI: 10.1016/j.bmc.2019.07.011
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 71n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV1 integrase expressed in Escherichia coli using DNA complexes containing 32P-labeled INT1ST and and non-...


Bioorg Med Chem 27: 3836-3845 (2019)


Article DOI: 10.1016/j.bmc.2019.07.011
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 650n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substra...


Eur J Med Chem 166: 390-399 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.081
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1


Eur J Med Chem 166: 390-399 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.081
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate


J Med Chem 59: 6136-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00040
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 650n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand trans...


J Med Chem 59: 6136-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00040
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 27n/an/an/an/an/an/a



IRBM S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant HIV1 His6-tagged integrase expressed in Escherichia coli BL21 using 18 nucleotide 3'-biotin labeled DNA acceptor ...


ACS Med Chem Lett 11: 766-772 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00608
More data for this
Ligand-Target Pair
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