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21 similar compounds to monomer 50158872

Compile data set for download or QSAR
Wt: 334.7
BDBM2278
Purchase
Wt: 316.8
BDBM2287
Wt: 318.7
BDBM2288
Wt: 302.7
BDBM2284
Wt: 348.8
BDBM2481
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Wt: 1301.4
BDBM50158854
Wt: 660.3
BDBM50158856
Wt: 322.4
BDBM50158859
Wt: 364.4
BDBM50158869
Wt: 230.3
BDBM50158870
Wt: 330.4
BDBM50158875
Wt: 564.6
BDBM50158890
Wt: 522.5
BDBM50158895
Wt: 521.5
BDBM50158897
Wt: 513.6
BDBM50158903
Displayed 1 to 15 (of 21 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 38 hits for monomerid = 2278,2287,2288,2284,2481,50158854,50158856,50158859,50158869,50158870,50158875,50158890,50158895,50158897,50158903   
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
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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US Patent
50 -9.95n/an/an/an/an/a7.425



ORYZON GENOMICS, S.A.

US Patent


Assay Description
Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of various concentrations of inhibitor (e....


US Patent US9676701 (2017)


BindingDB Entry DOI: 10.7270/Q27P8WJN
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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>1.00E+3n/an/an/an/an/an/a7.5n/a



ORYZON GENOMICS, S.A.

US Patent


Assay Description
Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 μL. The assay buffer was 100 mM HEPES, pH 7.5...


US Patent US9676701 (2017)


BindingDB Entry DOI: 10.7270/Q27P8WJN
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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>1.00E+3n/an/an/an/an/an/a7.5n/a



ORYZON GENOMICS, S.A.

US Patent


Assay Description
Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 μL. The assay buffer was 100 mM HEPES, pH 7.5...


US Patent US9676701 (2017)


BindingDB Entry DOI: 10.7270/Q27P8WJN
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM1A (unknown origin) by peroxidase coupled assay


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
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 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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2284
PNG
(5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxamid...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
Show InChI InChI=1S/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 1.46E+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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2284
PNG
(5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxamid...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
Show InChI InChI=1S/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 1.04E+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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
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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PubMed
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
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.


J Med Chem 46: 2482-93 (2003)


Article DOI: 10.1021/jm0211063
BindingDB Entry DOI: 10.7270/Q2BP0101
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(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=1S/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-/m0/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2B (KDM2B)


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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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 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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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n/an/a<100n/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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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n/an/a<100n/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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6A


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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n/an/a<100n/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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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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 KDM5B in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluoresc...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM50158859
PNG
(CHEMBL3787193)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(=O)OC
Show InChI InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
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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 KDM5C in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluoresc...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158870
PNG
(CHEMBL3787230)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCNCC1
Show InChI InChI=1S/C15H22N2/c1-2-4-13(5-3-1)14-10-15(14)17-11-12-6-8-16-9-7-12/h1-5,12,14-17H,6-11H2/t14-,15+/m0/s1
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n/an/a 5n/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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50158870
PNG
(CHEMBL3787230)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCNCC1
Show InChI InChI=1S/C15H22N2/c1-2-4-13(5-3-1)14-10-15(14)17-11-12-6-8-16-9-7-12/h1-5,12,14-17H,6-11H2/t14-,15+/m0/s1
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n/an/a 7.90E+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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50158875
PNG
(CHEMBL3787372 | US9676701, 69 N-(4′-((trans)...)
Show SMILES CC(C)S(=O)(=O)Nc1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(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=1S/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-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158895
PNG
(CHEMBL3787600)
Show SMILES FC(F)(F)c1ccc(C2CCOc3cc(ccc23)S(=O)(=O)Nc2nncs2)c(c1)C1=CCNCC1
Show InChI InChI=1S/C23H21F3N4O3S2/c24-23(25,26)15-1-3-17(20(11-15)14-5-8-27-9-6-14)18-7-10-33-21-12-16(2-4-19(18)21)35(31,32)30-22-29-28-13-34-22/h1-5,11-13,18,27H,6-10H2,(H,29,30)
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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)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158897
PNG
(CHEMBL3786105)
Show SMILES FC(F)(F)c1ccc(C2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)C1=CCNCC1
Show InChI InChI=1S/C24H22F3N3O3S2/c25-24(26,27)16-1-3-18(21(13-16)15-5-8-28-9-6-15)19-7-11-33-22-14-17(2-4-20(19)22)35(31,32)30-23-29-10-12-34-23/h1-5,10,12-14,19,28H,6-9,11H2,(H,29,30)
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n/an/a 1n/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)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Valosin containing protein, p97 subunit


(Homo sapiens (Human))
BDBM50158903
PNG
(CHEMBL3786710)
Show SMILES CC(C)N1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3cc(ccc3[nH]2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H38F3N5/c1-21(2)36-16-14-35(15-17-36)13-10-33-25-8-11-37(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29(30,31)32)6-7-27(23)34-28/h3-7,18-21,25,33-34H,8-17H2,1-2H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP


ACS Med Chem Lett 6: 1225-30 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00364
BindingDB Entry DOI: 10.7270/Q2C82C6S
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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2287
PNG
(5-chloro-N-methyl-3-(phenylsulfanyl)-1H-indole-2-c...)
Show SMILES CNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
Show InChI InChI=1S/C16H13ClN2OS/c1-18-16(20)14-15(21-11-5-3-2-4-6-11)12-9-10(17)7-8-13(12)19-14/h2-9,19H,1H3,(H,18,20)
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n/an/a 22n/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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Key Laboratory of Technology of Drug Preparation (Zhengzhou University)

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay


ACS Med Chem Lett 8: 384-389 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00423
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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2284
PNG
(5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxamid...)
Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
Show InChI InChI=1S/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
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n/an/a 14n/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.


J Med Chem 36: 1291-4 (1993)


Article DOI: 10.1021/jm00061a022
BindingDB Entry DOI: 10.7270/Q2RV0KWR
More data for this
Ligand-Target Pair