BindingDB logo
myBDB logout

25 similar compounds to monomer 50206864

Compile data set for download or QSAR
Wt: 349.3
BDBM50206857
Wt: 349.3
BDBM50206858
Wt: 363.4
BDBM50206859
Wt: 382.8
BDBM50206860
Wt: 377.4
BDBM50206861
Wt: 364.4
BDBM50206873
Wt: 342.4
BDBM50206875
Wt: 306.4
BDBM50206876
Wt: 306.4
BDBM50206877
Wt: 407.5
BDBM50206888
Wt: 443.5
BDBM50206889
Wt: 511.6
BDBM50206890
Wt: 605.3
BDBM50206891
Wt: 349.3
BDBM50206865
Wt: 390.3
BDBM50206866
Displayed 1 to 15 (of 25 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 51 hits for monomerid = 50206857,50206858,50206859,50206860,50206861,50206873,50206875,50206876,50206877,50206888,50206889,50206890,50206891,50206865,50206866   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
4n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
29n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<200n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.90E+4n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50206888
PNG
(CHEMBL3984034)
Show SMILES Cc1ccc(\C=C2/CN(Cc3cccc(C)c3)C\C(=C/c3ccc(C)cc3)C2=O)cc1
Show InChI InChI=1S/C29H29NO/c1-21-7-11-24(12-8-21)16-27-19-30(18-26-6-4-5-23(3)15-26)20-28(29(27)31)17-25-13-9-22(2)10-14-25/h4-17H,18-20H2,1-3H3/b27-16+,28-17+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.22E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...


Bioorg Med Chem Lett 27: 228-231 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.065
BindingDB Entry DOI: 10.7270/Q28054MQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50206889
PNG
(CHEMBL3928840)
Show SMILES Cc1ccc(\C=C2/CN(Cc3ccc4ccccc4c3)C\C(=C/c3ccc(C)cc3)C2=O)cc1
Show InChI InChI=1S/C32H29NO/c1-23-7-11-25(12-8-23)17-30-21-33(20-27-15-16-28-5-3-4-6-29(28)19-27)22-31(32(30)34)18-26-13-9-24(2)10-14-26/h3-19H,20-22H2,1-2H3/b30-17+,31-18+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...


Bioorg Med Chem Lett 27: 228-231 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.065
BindingDB Entry DOI: 10.7270/Q28054MQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50206890
PNG
(CHEMBL3910830)
Show SMILES Cc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C34H29N3S/c1-22-7-11-24(12-8-22)17-29-19-35-20-30-32(29)36-34-37(33(30)26-13-9-23(2)10-14-26)31(21-38-34)28-16-15-25-5-3-4-6-27(25)18-28/h3-18,21,33,35H,19-20H2,1-2H3/b29-17-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 980n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...


Bioorg Med Chem Lett 27: 228-231 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.065
BindingDB Entry DOI: 10.7270/Q28054MQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50206891
PNG
(CHEMBL3921785)
Show SMILES Cc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C\c3ccc(Br)cc3)C(N12)c1ccc(Br)cc1
Show InChI InChI=1S/C29H23Br2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...


Bioorg Med Chem Lett 27: 228-231 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.065
BindingDB Entry DOI: 10.7270/Q28054MQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 700n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 800n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens (Human))
BDBM50206866
PNG
(CHEMBL3922548)
Show SMILES OC(=O)c1ccc(NC(=O)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2)cc1
Show InChI InChI=1S/C21H14N2O6/c24-18(22-14-6-3-12(4-7-14)21(27)28)13-5-8-16-17(10-13)20(26)23(19(16)25)11-15-2-1-9-29-15/h1-10H,11H2,(H,22,24)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.40E+4n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged DNMT3A (623 to 908 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) coexpressing DNMT3L (160 ...


Bioorg Med Chem Lett 27: 342-346 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.023
BindingDB Entry DOI: 10.7270/Q2N87CSS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50206873
PNG
(CHEMBL3952086)
Show SMILES COCCN(CC1CCN(CC#C)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H28N2O2/c1-3-12-24-13-10-19(11-14-24)18-25(15-16-27-2)23(26)22-9-8-20-6-4-5-7-21(20)17-22/h1,4-9,17,19H,10-16,18H2,2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.04E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50206875
PNG
(CHEMBL3943366)
Show SMILES O=S(=O)(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H22N2O2S/c1-2-11-21-12-5-6-16(15-21)14-20-24(22,23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16,20H,5-6,11-12,14-15H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's m...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50206875
PNG
(CHEMBL3943366)
Show SMILES O=S(=O)(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H22N2O2S/c1-2-11-21-12-5-6-16(15-21)14-20-24(22,23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16,20H,5-6,11-12,14-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50206876
PNG
(CHEMBL3915915)
Show SMILES O=C(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-5-6-16(15-22)14-21-20(23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16H,5-6,11-12,14-15H2,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's m...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50206877
PNG
(CHEMBL3980929)
Show SMILES O=C(NCC1CCN(CC#C)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-9-16(10-13-22)15-21-20(23)19-8-7-17-5-3-4-6-18(17)14-19/h1,3-8,14,16H,9-13,15H2,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's m...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50206873
PNG
(CHEMBL3952086)
Show SMILES COCCN(CC1CCN(CC#C)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H28N2O2/c1-3-12-24-13-10-19(11-14-24)18-25(15-16-27-2)23(26)22-9-8-20-6-4-5-7-21(20)17-22/h1,4-9,17,19H,10-16,18H2,2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's m...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50206876
PNG
(CHEMBL3915915)
Show SMILES O=C(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-5-6-16(15-22)14-21-20(23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16H,5-6,11-12,14-15H2,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50206877
PNG
(CHEMBL3980929)
Show SMILES O=C(NCC1CCN(CC#C)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-9-16(10-13-22)15-21-20(23)19-8-7-17-5-3-4-6-18(17)14-19/h1,3-8,14,16H,9-13,15H2,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50206875
PNG
(CHEMBL3943366)
Show SMILES O=S(=O)(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H22N2O2S/c1-2-11-21-12-5-6-16(15-21)14-20-24(22,23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16,20H,5-6,11-12,14-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50206877
PNG
(CHEMBL3980929)
Show SMILES O=C(NCC1CCN(CC#C)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-9-16(10-13-22)15-21-20(23)19-8-7-17-5-3-4-6-18(17)14-19/h1,3-8,14,16H,9-13,15H2,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.26E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50206877
PNG
(CHEMBL3980929)
Show SMILES O=C(NCC1CCN(CC#C)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-9-16(10-13-22)15-21-20(23)19-8-7-17-5-3-4-6-18(17)14-19/h1,3-8,14,16H,9-13,15H2,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.44E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50206875
PNG
(CHEMBL3943366)
Show SMILES O=S(=O)(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H22N2O2S/c1-2-11-21-12-5-6-16(15-21)14-20-24(22,23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16,20H,5-6,11-12,14-15H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.22E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50206876
PNG
(CHEMBL3915915)
Show SMILES O=C(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-5-6-16(15-22)14-21-20(23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16H,5-6,11-12,14-15H2,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.93E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50206873
PNG
(CHEMBL3952086)
Show SMILES COCCN(CC1CCN(CC#C)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H28N2O2/c1-3-12-24-13-10-19(11-14-24)18-25(15-16-27-2)23(26)22-9-8-20-6-4-5-7-21(20)17-22/h1,4-9,17,19H,10-16,18H2,2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50206873
PNG
(CHEMBL3952086)
Show SMILES COCCN(CC1CCN(CC#C)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H28N2O2/c1-3-12-24-13-10-19(11-14-24)18-25(15-16-27-2)23(26)22-9-8-20-6-4-5-7-21(20)17-22/h1,4-9,17,19H,10-16,18H2,2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60E+4n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50206876
PNG
(CHEMBL3915915)
Show SMILES O=C(NCC1CCCN(CC#C)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H22N2O/c1-2-11-22-12-5-6-16(15-22)14-21-20(23)19-10-9-17-7-3-4-8-18(17)13-19/h1,3-4,7-10,13,16H,5-6,11-12,14-15H2,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.34E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 51 total )  |  Next  |  Last  >>