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22 similar compounds to monomer 50158853

Wt: 334.7
BDBM2278
Purchase
Wt: 318.7
BDBM2288
Wt: 348.8
BDBM2481
Purchase
Wt: 362.8
BDBM2482
Wt: 491.5
BDBM50150242
Wt: 1301.4
BDBM50158854
Wt: 353.4
BDBM50187491
Wt: 513.5
BDBM50158894
Wt: 660.3
BDBM50158856
Wt: 263.3
BDBM50158857
Wt: 404.5
BDBM50158867
Wt: 244.3
BDBM50158872
Wt: 330.4
BDBM50158875
Wt: 564.6
BDBM50158890
Wt: 551.5
BDBM50158891
Displayed 1 to 15 (of 22 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 38 hits for monomerid = 2278,2288,2481,2482,50150242,50158854,50187491,50158894,50158856,50158857,50158867,50158872,50158875,50158890,50158891   
Target
(Institution)
LigandTarget
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM50150242
PNG
(CHEMBL3769655)
Show SMILES CN1C2=N[C@@H]3CCC[C@@H]3N2c2nn(Cc3ccc(cc3)S(N)(=O)=O)c(Nc3ccccc3)c2C1=O
Show InChI InChI=1/C24H25N7O3S/c1-29-23(32)20-21(26-16-6-3-2-4-7-16)30(14-15-10-12-17(13-11-15)35(25,33)34)28-22(20)31-19-9-5-8-18(19)27-24(29)31/h2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H2,25,33,34)/t18-,19+/s2
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1.20E+3n/an/an/an/an/an/an/an/a



Intra-Cellular Therapies, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay


J Med Chem 59: 1149-64 (2016)

More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187491
PNG
(CHEMBL3827461)
Show SMILES CCOc1cc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)ccc1O
Show InChI InChI=1S/C15H15NO5S2/c1-2-21-11-7-9(3-4-10(11)17)8-12-14(20)16(15(22)23-12)6-5-13(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H,18,19)/b12-8+
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2.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2288
PNG
(3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 2.76E+3n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 71n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2288
PNG
(3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 1.39E+3n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2482
PNG
(5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)
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n/an/a>5.00E+3n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2482
PNG
(5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)
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n/an/a 130n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 25n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a>5.00E+3n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2481
PNG
(5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)
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n/an/a 72n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2481
PNG
(5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)
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n/an/a>5.00E+3n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2481
PNG
(5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)
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n/an/a 110n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2482
PNG
(5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O
Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)
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n/an/a 31n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 160n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM50158854
PNG
(CHEMBL3785454)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC1=O)C(=O)NCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1/C54H76N16O16S3/c1-27(56)46(78)69-40-26-89-88-25-39(49(81)61-23-43(74)60-22-42(73)59-21-41(57)72)70-52(84)36(17-29-10-12-31(71)13-11-29)64-44(75)24-62-48(80)38(19-45(76)77)67-47(79)28(2)63-50(82)35(14-16-87-3)66-53(85)37(18-30-20-58-33-8-5-4-7-32(30)33)68-51(83)34(9-6-15-55)65-54(40)86/h4-5,7-8,10-13,20,27-28,34-40,58,71H,6,9,14-19,21-26,55-56H2,1-3H3,(H2,57,72)(H,59,73)(H,60,74)(H,61,81)(H,62,80)(H,63,82)(H,64,75)(H,65,86)(H,66,85)(H,67,79)(H,68,83)(H,69,78)(H,70,84)(H,76,77)/t27-,28-,34-,35-,36-,37-,38-,39-,40-/s2
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n/an/a 8.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3 as substrate preincubat...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Histone demethylase JARID1A


(Homo sapiens (Human))
BDBM50158856
PNG
(CHEMBL3785643)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C26H32I2NO3/c1-5-6-12-23-24(19-11-7-8-13-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-10-9-14-29(2,3)4/h7-8,11,13,16-17H,5-6,9-10,12,14-15H2,1-4H3/q+1
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n/an/a 4.10E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged KDM5A PHD3 (1601 to 1660 residues) (unknown origin) using biotin-H3K4me3 ( 1 to 14 residues) peptide substrate b...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2B


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 3A


(Homo sapiens)
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal FLAG-tagged KDM3A (2 to 1322 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me as ...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 3B (KDM3B)


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDM3B (842 to 1761 residues) (unknown origin) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate ...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged KDM4A (1 to 350 residues) expressed in Escherichia coli using methylated biotin-H3K9 substrate ...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens)
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a<250n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotinylated histone H3 as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a<250n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins fol...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a<250n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal FLAG-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 as...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 6A


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B (KDM6B)


(Homo sapiens (Human))
BDBM50158857
PNG
(CHEMBL3787547)
Show SMILES CCN(CC)CCCCNCc1cc(C=O)ccn1
Show InChI InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged KDM6B (1043 residues) expressed in baculovirus infected sf9 cells using H3K27me3 as substrate preincubated...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158867
PNG
(CHEMBL3787038)
Show SMILES COC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC1)S(=O)(=O)c1ccn(C)n1
Show InChI InChI=1/C20H28N4O3S/c1-23-11-8-19(22-23)28(25,26)24-12-9-20(27-2,10-13-24)15-21-18-14-17(18)16-6-4-3-5-7-16/h3-8,11,17-18,21H,9-10,12-15H2,1-2H3/t17-,18+/s2
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n/an/a<100n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A expressed in Escherichia coli using biotin-histone H3 as substrate preincubated for 1 hr followed by substrate ...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158872
PNG
(CHEMBL3785523)
Show SMILES CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
Show InChI InChI=1/C16H24N2/c1-18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-6,13,15-17H,7-12H2,1H3/t15-,16+/s2
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n/an/a 6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Monoamine oxidase


(Homo sapiens (Human))
BDBM50158872
PNG
(CHEMBL3785523)
Show SMILES CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
Show InChI InChI=1/C16H24N2/c1-18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-6,13,15-17H,7-12H2,1H3/t15-,16+/s2
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins by MAO-Glo assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1/C18H22N2O2S/c1-12(2)23(21,22)20-16-5-3-4-15(10-16)13-6-8-14(9-7-13)17-11-18(17)19/h3-10,12,17-18,20H,11,19H2,1-2H3/t17-,18+/s2
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n/an/a 70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged KDM1A expressed in Escherichia coli using H3K4me2 as substrate preincubated for 15 mins followe...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Monoamine oxidase


(Homo sapiens (human))
BDBM50158875
PNG
(CHEMBL3787372)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1/C18H22N2O2S/c1-12(2)23(21,22)20-16-5-3-4-15(10-16)13-6-8-14(9-7-13)17-11-18(17)19/h3-10,12,17-18,20H,11,19H2,1-2H3/t17-,18+/s2
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using 3-(2-Aminophenyl)-3-oxopropanamine as substrate preincubated for 15 mins followed by substrate addition m...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Monoamine oxidase


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1/C18H22N2O2S/c1-12(2)23(21,22)20-16-5-3-4-15(10-16)13-6-8-14(9-7-13)17-11-18(17)19/h3-10,12,17-18,20H,11,19H2,1-2H3/t17-,18+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using 3-(2-Aminophenyl)-3-oxopropanamine as substrate preincubated for 15 mins followed by substrate addition m...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50158890
PNG
(CHEMBL3787058)
Show SMILES CC[C@@H]1C[C@@H](Oc2ccc(cc2-c2ccnn2C)C(F)(F)F)c2ccc(cc2O1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1/C25H23F3N4O4S2/c1-3-16-13-22(18-6-5-17(14-23(18)35-16)38(33,34)31-24-29-10-11-37-24)36-21-7-4-15(25(26,27)28)12-19(21)20-8-9-30-32(20)2/h4-12,14,16,22H,3,13H2,1-2H3,(H,29,31)/t16-,22-/s2
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n/an/a 14n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50158891
PNG
(CHEMBL3785194)
Show SMILES Fc1ccc(nc1)-c1cc(ccc1O[C@@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1)C(F)(F)F
Show InChI InChI=1/C24H17F4N3O4S2/c25-15-2-5-19(30-13-15)18-11-14(24(26,27)28)1-6-20(18)35-21-7-9-34-22-12-16(3-4-17(21)22)37(32,33)31-23-29-8-10-36-23/h1-6,8,10-13,21H,7,9H2,(H,29,31)/t21-/s2
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n/an/a 4n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50158894
PNG
(CHEMBL3786756)
Show SMILES FC(F)(F)c1ccc(C2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)C1(F)CNC1
Show InChI InChI=1/C22H19F4N3O3S2/c23-21(11-27-12-21)18-9-13(22(24,25)26)1-3-16(18)15-5-7-32-19-10-14(2-4-17(15)19)34(30,31)29-20-28-6-8-33-20/h1-4,6,8-10,15,27H,5,7,11-12H2,(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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PubMed
n/an/a 116n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2278
PNG
(3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 3n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2288
PNG
(3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxami...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)c1ccccc1
Show InChI InChI=1S/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 23n/an/an/an/a8.2n/a



Merck Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Citation and Details
More data for this
Ligand-Target Pair