Found 184 hits with Last Name = 'cecatiello' and Initial = 'v' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236453
(CHEMBL4068323)Show SMILES CN1CCC(CC1)Oc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-29-14-11-22(12-15-29)33-21-9-7-20(8-10-21)32-18-19-5-3-4-6-23(19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,28,31) | PDB
MMDB
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibitory activity against beta-glucosidase of sweet almond |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236360
(CHEMBL4066708)Show InChI InChI=1S/C16H16N2O2S/c1-18-13-6-7-21-15(13)9-14(18)16(19)17-12-5-3-4-11(8-12)10-20-2/h3-9H,10H2,1-2H3,(H,17,19) | PDB
MMDB
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 4.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated fo... |
J Med Chem 60: 1673-1692 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236359
(CHEMBL4086085)Show InChI InChI=1S/C17H24N2O/c1-14(20)16-4-2-15(3-5-16)12-19-11-8-17(13-19)6-9-18-10-7-17/h2-5,18H,6-13H2,1H3 | PDB
MMDB
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.84E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated for 15... |
J Med Chem 60: 1673-1692 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540648
(CHEMBL4639944)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCCc1ccc(OC2CCNCC2)cc1)C1CCC1 Show InChI InChI=1S/C28H34N4OS/c1-31-25-13-17-34-27(25)18-26(31)28-30-24(21-5-2-6-21)19-32(28)16-3-4-20-7-9-22(10-8-20)33-23-11-14-29-15-12-23/h7-10,13,17-19,21,23,29H,2-6,11-12,14-16H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540639
(CHEMBL4632810)Show SMILES CCCc1cn(CCOc2ccc(OC3CCCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C27H34N4O2S/c1-3-5-20-19-31(27(29-20)25-18-26-24(30(25)2)12-17-34-26)15-16-32-21-7-9-23(10-8-21)33-22-6-4-13-28-14-11-22/h7-10,12,17-19,22,28H,3-6,11,13-16H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540643
(CHEMBL4639941)Show SMILES CCCc1cn(CCCc2ccc(OC3CCCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C28H36N4OS/c1-3-6-22-20-32(28(30-22)26-19-27-25(31(26)2)14-18-34-27)17-5-7-21-9-11-24(12-10-21)33-23-8-4-15-29-16-13-23/h9-12,14,18-20,23,29H,3-8,13,15-17H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540640
(CHEMBL4641768)Show SMILES CCCc1cn(CCCc2ccc(OCC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C28H36N4OS/c1-3-5-23-19-32(28(30-23)26-18-27-25(31(26)2)13-17-34-27)16-4-6-21-7-9-24(10-8-21)33-20-22-11-14-29-15-12-22/h7-10,13,17-19,22,29H,3-6,11-12,14-16,20H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540649
(CHEMBL4642214)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCCc1ccc(OC2CCCNCC2)cc1)C1CCC1 Show InChI InChI=1S/C29H36N4OS/c1-32-26-14-18-35-28(26)19-27(32)29-31-25(22-6-2-7-22)20-33(29)17-4-5-21-9-11-24(12-10-21)34-23-8-3-15-30-16-13-23/h9-12,14,18-20,22-23,30H,2-8,13,15-17H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540655
(CHEMBL4635889)Show SMILES CCc1cn(CCCc2ccc(OC3CCCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C27H34N4OS/c1-3-21-19-31(27(29-21)25-18-26-24(30(25)2)13-17-33-26)16-5-6-20-8-10-23(11-9-20)32-22-7-4-14-28-15-12-22/h8-11,13,17-19,22,28H,3-7,12,14-16H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540642
(CHEMBL4649085)Show SMILES CCCc1cn(CCCc2ccc(OC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C27H34N4OS/c1-3-5-21-19-31(27(29-21)25-18-26-24(30(25)2)13-17-33-26)16-4-6-20-7-9-22(10-8-20)32-23-11-14-28-15-12-23/h7-10,13,17-19,23,28H,3-6,11-12,14-16H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540644
(CHEMBL4639413)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCOc1ccc(OC2CCNCC2)cc1)C1CCC1 Show InChI InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540638
(CHEMBL4649563)Show SMILES CCCc1cn(CCOc2ccc(OC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C26H32N4O2S/c1-3-4-19-18-30(26(28-19)24-17-25-23(29(24)2)11-16-33-25)14-15-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h5-8,11,16-18,22,27H,3-4,9-10,12-15H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540645
(CHEMBL4645937)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCOc1ccc(OC2CCCNCC2)cc1)C1CCC1 Show InChI InChI=1S/C28H34N4O2S/c1-31-25-12-17-35-27(25)18-26(31)28-30-24(20-4-2-5-20)19-32(28)15-16-33-21-7-9-23(10-8-21)34-22-6-3-13-29-14-11-22/h7-10,12,17-20,22,29H,2-6,11,13-16H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.210 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540646
(CHEMBL4634153)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCCc1ccc(OCC2CCNCC2)cc1)C1CCC1 Show InChI InChI=1S/C29H36N4OS/c1-32-26-13-17-35-28(26)18-27(32)29-31-25(23-5-2-6-23)19-33(29)16-3-4-21-7-9-24(10-8-21)34-20-22-11-14-30-15-12-22/h7-10,13,17-19,22-23,30H,2-6,11-12,14-16,20H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540654
(CHEMBL4642738)Show SMILES CCc1cn(CCCc2ccc(OC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C26H32N4OS/c1-3-20-18-30(26(28-20)24-17-25-23(29(24)2)12-16-32-25)15-4-5-19-6-8-21(9-7-19)31-22-10-13-27-14-11-22/h6-9,12,16-18,22,27H,3-5,10-11,13-15H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540653
(CHEMBL4637660)Show SMILES CCc1cn(CCCc2ccc(OCC3CCNC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C26H32N4OS/c1-3-21-17-30(26(28-21)24-15-25-23(29(24)2)11-14-32-25)13-4-5-19-6-8-22(9-7-19)31-18-20-10-12-27-16-20/h6-9,11,14-15,17,20,27H,3-5,10,12-13,16,18H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.280 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540641
(CHEMBL4636234)Show SMILES CCCc1cn(CCCc2ccc(OCC3CCNC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C27H34N4OS/c1-3-5-22-18-31(27(29-22)25-16-26-24(30(25)2)12-15-33-26)14-4-6-20-7-9-23(10-8-20)32-19-21-11-13-28-17-21/h7-10,12,15-16,18,21,28H,3-6,11,13-14,17,19H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540652
(CHEMBL4638582)Show SMILES CCc1cn(CCCc2ccc(OCC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C27H34N4OS/c1-3-22-18-31(27(29-22)25-17-26-24(30(25)2)12-16-33-26)15-4-5-20-6-8-23(9-7-20)32-19-21-10-13-28-14-11-21/h6-9,12,16-18,21,28H,3-5,10-11,13-15,19H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540651
(CHEMBL4645131)Show SMILES CCc1cn(CCOc2ccc(OC3CCCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C26H32N4O2S/c1-3-19-18-30(26(28-19)24-17-25-23(29(24)2)11-16-33-25)14-15-31-20-6-8-22(9-7-20)32-21-5-4-12-27-13-10-21/h6-9,11,16-18,21,27H,3-5,10,12-15H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
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| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50155773
(CHEMBL3781751 | US9469597, 5)Show SMILES [H][C@@]1(CC[C@H](N)CC1)N[C@@H]1C[C@H]1c1ccccc1 |r,wU:9.9,wD:11.13,4.4,1.0,(-4.65,6.17,;-4.67,5.14,;-4.65,3.62,;-5.99,2.87,;-7.32,3.66,;-8.39,3.05,;-7.3,5.2,;-5.95,5.95,;-3.34,4.36,;-3.36,2.83,;-4.13,1.49,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,)| Show InChI InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 | PDB
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MCE
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| Article
PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540647
(CHEMBL4641915)Show SMILES Cn1c(cc2sccc12)-c1nc(cn1CCCc1ccc(OCC2CCNC2)cc1)C1CCC1 Show InChI InChI=1S/C28H34N4OS/c1-31-25-12-15-34-27(25)16-26(31)28-30-24(22-5-2-6-22)18-32(28)14-3-4-20-7-9-23(10-8-20)33-19-21-11-13-29-17-21/h7-10,12,15-16,18,21-22,29H,2-6,11,13-14,17,19H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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PC sid
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PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM254603
(US10214477, Example 5 | US9469597, 4 | US9670136, ...)Show SMILES NC1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1 |wU:10.12,wD:8.8,(11.17,-2.23,;9.76,-2.86,;8.52,-1.95,;7.11,-2.58,;6.95,-4.11,;8.19,-5.02,;9.6,-4.39,;5.54,-4.74,;4.21,-3.97,;2.67,-3.97,;3.44,-2.64,;3.44,-1.1,;2.1,-.33,;2.1,1.21,;3.44,1.98,;4.77,1.21,;4.77,-.33,)| Show InChI InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1 | PDB
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antibodypedia
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MCE
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 2... |
J Med Chem 60: 1673-1692 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A
(Homo sapiens (Human)) | BDBM50540650
(CHEMBL4640188)Show SMILES CCc1cn(CCOc2ccc(OC3CCNCC3)cc2)c(n1)-c1cc2sccc2n1C Show InChI InChI=1S/C25H30N4O2S/c1-3-18-17-29(25(27-18)23-16-24-22(28(23)2)10-15-32-24)13-14-30-19-4-6-20(7-5-19)31-21-8-11-26-12-9-21/h4-7,10,15-17,21,26H,3,8-9,11-14H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology IRCCS
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay |
ACS Med Chem Lett 11: 754-759 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00604
BindingDB Entry DOI: 10.7270/Q22J6GFN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236447
(CHEMBL4069817)Show SMILES CCn1c(cc2sccc12)C(=O)Nc1cccc(COC)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C29H33N3O4S/c1-3-32-26-12-14-37-28(26)15-27(32)29(33)31-25-6-4-5-21(18-34-2)24(25)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1 | PDB
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Article
PubMed
| n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236444
(CHEMBL4090812)Show SMILES CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C29H33N3O4S/c1-3-34-18-21-5-4-6-25(31-29(33)27-15-28-26(32(27)2)12-14-37-28)24(21)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1 | PDB
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DrugBank
antibodypedia
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| PDB
Article
PubMed
| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236441
(CHEMBL4072541)Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C28H31N3O4S/c1-31-25-11-13-36-27(25)14-26(31)28(32)30-24-5-3-4-20(17-33-2)23(24)18-35-22-8-6-21(7-9-22)34-16-19-10-12-29-15-19/h3-9,11,13-14,19,29H,10,12,15-18H2,1-2H3,(H,30,32)/t19-/m1/s1 | PDB
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| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236456
(CHEMBL4081995)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OC[C@@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1 | PDB
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UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
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| CHEMBL
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PDB
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| PDB
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236457
(CHEMBL4074211)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OCC2CCNC2)cc1 Show InChI InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30) | PDB
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Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236451
(CHEMBL4080514)Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCCNCC2)cc1 Show InChI InChI=1S/C29H33N3O4S/c1-32-26-13-16-37-28(26)17-27(32)29(33)31-25-7-3-5-20(18-34-2)24(25)19-35-21-8-10-23(11-9-21)36-22-6-4-14-30-15-12-22/h3,5,7-11,13,16-17,22,30H,4,6,12,14-15,18-19H2,1-2H3,(H,31,33) | PDB
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UniProtKB/SwissProt
DrugBank
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antibodypedia
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PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236468
(CHEMBL4061143)Show SMILES CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C29H33N3O4S/c1-3-34-18-20-5-4-6-25(31-29(33)27-17-28-26(32(27)2)13-16-37-28)24(20)19-35-21-7-9-22(10-8-21)36-23-11-14-30-15-12-23/h4-10,13,16-17,23,30H,3,11-12,14-15,18-19H2,1-2H3,(H,31,33) | PDB
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UniProtKB/SwissProt
DrugBank
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antibodypedia
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PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236459
(CHEMBL4100964)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OC2CCCNCC2)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-30-24-13-16-34-26(24)17-25(30)27(31)29-23-7-3-2-5-19(23)18-32-20-8-10-22(11-9-20)33-21-6-4-14-28-15-12-21/h2-3,5,7-11,13,16-17,21,28H,4,6,12,14-15,18H2,1H3,(H,29,31) | PDB
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PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236469
(CHEMBL4083022)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1cccc(CN2CCOCC2)c1COc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C31H36N4O4S/c1-34-28-11-18-40-30(28)19-29(34)31(36)33-27-4-2-3-22(20-35-14-16-37-17-15-35)26(27)21-38-23-5-7-24(8-6-23)39-25-9-12-32-13-10-25/h2-8,11,18-19,25,32H,9-10,12-17,20-21H2,1H3,(H,33,36) | PDB
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UniProtKB/SwissProt
DrugBank
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PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236470
(CHEMBL4099458)Show SMILES CC(C)OCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C30H35N3O4S/c1-20(2)35-18-21-5-4-6-26(32-30(34)28-17-29-27(33(28)3)13-16-38-29)25(21)19-36-22-7-9-23(10-8-22)37-24-11-14-31-15-12-24/h4-10,13,16-17,20,24,31H,11-12,14-15,18-19H2,1-3H3,(H,32,34) | PDB
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UniProtKB/SwissProt
DrugBank
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antibodypedia
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| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236467
(CHEMBL4073106)Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C28H31N3O4S/c1-31-25-12-15-36-27(25)16-26(31)28(32)30-24-5-3-4-19(17-33-2)23(24)18-34-20-6-8-21(9-7-20)35-22-10-13-29-14-11-22/h3-9,12,15-16,22,29H,10-11,13-14,17-18H2,1-2H3,(H,30,32) | PDB
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antibodypedia
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| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236452
(CHEMBL4098535)Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C28H31N3O4S/c1-31-25-11-13-36-27(25)14-26(31)28(32)30-24-5-3-4-20(17-33-2)23(24)18-35-22-8-6-21(7-9-22)34-16-19-10-12-29-15-19/h3-9,11,13-14,19,29H,10,12,15-18H2,1-2H3,(H,30,32)/t19-/m0/s1 | PDB
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| n/a | n/a | 86 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236443
(CHEMBL4082148)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C26H27N3O3S/c1-29-23-12-15-33-25(23)16-24(29)26(30)28-22-5-3-2-4-18(22)17-31-19-6-8-20(9-7-19)32-21-10-13-27-14-11-21/h2-9,12,15-16,21,27H,10-11,13-14,17H2,1H3,(H,28,30) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236460
(CHEMBL4084510)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(O[C@@H]2CC[C@H](N)CC2)cc1 |r,wU:25.27,28.31,(14.53,-17.47,;14.07,-18.95,;14.98,-20.18,;14.08,-21.43,;12.62,-20.96,;11.16,-21.45,;10.24,-20.21,;11.14,-18.95,;12.6,-19.42,;16.52,-20.17,;17.3,-21.5,;17.29,-18.83,;18.83,-18.83,;19.6,-20.16,;21.14,-20.15,;21.91,-18.81,;21.13,-17.48,;19.59,-17.49,;18.81,-16.16,;19.57,-14.82,;21.11,-14.81,;21.88,-13.48,;23.42,-13.47,;24.19,-14.8,;25.73,-14.79,;26.5,-13.45,;28.04,-13.44,;28.8,-12.1,;28.02,-10.77,;28.78,-9.43,;26.48,-10.78,;25.72,-12.12,;23.43,-16.13,;21.89,-16.14,)| Show InChI InChI=1S/C27H29N3O3S/c1-30-24-14-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-18(23)17-32-20-10-12-22(13-11-20)33-21-8-6-19(28)7-9-21/h2-5,10-16,19,21H,6-9,17,28H2,1H3,(H,29,31)/t19-,21+ | PDB
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European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236461
(CHEMBL4062833)Show SMILES [H][C@]12CC[C@]([H])(CC(C1)Oc1ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc1)N2 |r| Show InChI InChI=1S/C28H29N3O3S/c1-31-25-12-13-35-27(25)16-26(31)28(32)30-24-5-3-2-4-18(24)17-33-21-8-10-22(11-9-21)34-23-14-19-6-7-20(15-23)29-19/h2-5,8-13,16,19-20,23,29H,6-7,14-15,17H2,1H3,(H,30,32)/t19-,20+,23? | PDB
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| n/a | n/a | 124 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236462
(CHEMBL4091932)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OCC2CCNCC2)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-30-24-12-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-20(23)18-33-22-8-6-21(7-9-22)32-17-19-10-13-28-14-11-19/h2-9,12,15-16,19,28H,10-11,13-14,17-18H2,1H3,(H,29,31) | PDB
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PubMed
| n/a | n/a | 149 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236366
(CHEMBL4083038)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1cccc(COc2ccc(OC3CCNCC3)cc2)c1 Show InChI InChI=1S/C26H27N3O3S/c1-29-23-11-14-33-25(23)16-24(29)26(30)28-19-4-2-3-18(15-19)17-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h2-8,11,14-16,22,27H,9-10,12-13,17H2,1H3,(H,28,30) | PDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells |
J Med Chem 60: 1673-1692 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236366
(CHEMBL4083038)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1cccc(COc2ccc(OC3CCNCC3)cc2)c1 Show InChI InChI=1S/C26H27N3O3S/c1-29-23-11-14-33-25(23)16-24(29)26(30)28-19-4-2-3-18(15-19)17-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h2-8,11,14-16,22,27H,9-10,12-13,17H2,1H3,(H,28,30) | PDB
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PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236445
(CHEMBL4097729)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1CCc1ccc(OC2CCNCC2)cc1 Show InChI InChI=1S/C27H29N3O2S/c1-30-24-14-17-33-26(24)18-25(30)27(31)29-23-5-3-2-4-20(23)9-6-19-7-10-21(11-8-19)32-22-12-15-28-16-13-22/h2-5,7-8,10-11,14,17-18,22,28H,6,9,12-13,15-16H2,1H3,(H,29,31) | PDB
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| n/a | n/a | 177 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236499
(CHEMBL4085481)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(C[C@H]2CCNC2)cc1 |r| Show InChI InChI=1S/C26H27N3O2S/c1-29-23-11-13-32-25(23)15-24(29)26(30)28-22-5-3-2-4-20(22)17-31-21-8-6-18(7-9-21)14-19-10-12-27-16-19/h2-9,11,13,15,19,27H,10,12,14,16-17H2,1H3,(H,28,30)/t19-/m1/s1 | PDB
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| n/a | n/a | 209 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236453
(CHEMBL4068323)Show SMILES CN1CCC(CC1)Oc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-29-14-11-22(12-15-29)33-21-9-7-20(8-10-21)32-18-19-5-3-4-6-23(19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,28,31) | PDB
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Article
PubMed
| n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236446
(CHEMBL4070580)Show SMILES CN1CCC(CC1)Oc1ccc(COc2ccccc2NC(=O)c2cc3sccc3n2C)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-29-14-11-21(12-15-29)33-20-9-7-19(8-10-20)18-32-25-6-4-3-5-22(25)28-27(31)24-17-26-23(30(24)2)13-16-34-26/h3-10,13,16-17,21H,11-12,14-15,18H2,1-2H3,(H,28,31) | PDB
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| n/a | n/a | 336 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236506
(CHEMBL4082560)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(cc1)[C@H]1CC[C@H](N)CC1 |r,wU:29.33,wD:26.29,(11.03,-6.99,;10.59,-8.47,;11.52,-9.7,;10.64,-10.96,;9.16,-10.51,;7.71,-11.02,;6.78,-9.79,;7.66,-8.52,;9.13,-8.97,;13.06,-9.66,;13.8,-8.32,;13.85,-10.98,;13.11,-12.33,;11.57,-12.36,;10.82,-13.71,;11.62,-15.03,;13.16,-15,;13.91,-13.65,;15.44,-13.62,;16.19,-12.27,;17.73,-12.24,;18.47,-10.89,;20.01,-10.86,;20.81,-12.18,;20.07,-13.53,;18.53,-13.56,;22.32,-12.14,;23.11,-13.45,;24.62,-13.42,;25.36,-12.09,;26.88,-12.06,;24.58,-10.79,;23.05,-10.81,)| Show InChI InChI=1S/C27H29N3O2S/c1-30-24-14-15-33-26(24)16-25(30)27(31)29-23-5-3-2-4-20(23)17-32-22-12-8-19(9-13-22)18-6-10-21(28)11-7-18/h2-5,8-9,12-16,18,21H,6-7,10-11,17,28H2,1H3,(H,29,31)/t18-,21- | PDB
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| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236365
(CHEMBL4090002)Show SMILES CN1CCC(CC1)Oc1ccc(OCc2cccc(NC(=O)c3cc4sccc4n3C)c2)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-29-13-10-23(11-14-29)33-22-8-6-21(7-9-22)32-18-19-4-3-5-20(16-19)28-27(31)25-17-26-24(30(25)2)12-15-34-26/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,28,31) | PDB
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| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236365
(CHEMBL4090002)Show SMILES CN1CCC(CC1)Oc1ccc(OCc2cccc(NC(=O)c3cc4sccc4n3C)c2)cc1 Show InChI InChI=1S/C27H29N3O3S/c1-29-13-10-23(11-14-29)33-22-8-6-21(7-9-22)32-18-19-4-3-5-20(16-19)28-27(31)25-17-26-24(30(25)2)12-15-34-26/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,28,31) | PDB
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| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 2... |
J Med Chem 60: 1673-1692 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236508
(CHEMBL4060684)Show SMILES CCN1CCC(CC1)Oc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1 Show InChI InChI=1S/C28H31N3O3S/c1-3-31-15-12-23(13-16-31)34-22-10-8-21(9-11-22)33-19-20-6-4-5-7-24(20)29-28(32)26-18-27-25(30(26)2)14-17-35-27/h4-11,14,17-18,23H,3,12-13,15-16,19H2,1-2H3,(H,29,32) | PDB
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PubMed
| n/a | n/a | 451 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
Lysine-specific histone demethylase 1A/REST corepressor 1
(Homo sapiens (Human)) | BDBM50236501
(CHEMBL4090396)Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OCC2CNC2)cc1 Show InChI InChI=1S/C25H25N3O3S/c1-28-22-10-11-32-24(22)12-23(28)25(29)27-21-5-3-2-4-18(21)16-31-20-8-6-19(7-9-20)30-15-17-13-26-14-17/h2-12,17,26H,13-16H2,1H3,(H,27,29) | PDB
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| n/a | n/a | 618 | n/a | n/a | n/a | n/a | n/a | n/a |
European Institute of Oncology
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as sub... |
J Med Chem 60: 1693-1715 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX |
More data for this
Ligand-Target Pair | |
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