Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50044435 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 |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016945
(CHEMBL3286736)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccc(F)cc1 Show InChI InChI=1S/C25H24FN5O3/c26-19-5-1-16(2-6-19)17-3-7-20(27)21(13-17)30-23(32)18-4-8-22(28-14-18)31-11-9-25(10-12-31)15-29-24(33)34-25/h1-8,13-14H,9-12,15,27H2,(H,29,33)(H,30,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016943
(CHEMBL3286734)Show SMILES Cc1csc(c1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C24H25N5O3S/c1-15-10-20(33-13-15)16-2-4-18(25)19(11-16)28-22(30)17-3-5-21(26-12-17)29-8-6-24(7-9-29)14-27-23(31)32-24/h2-5,10-13H,6-9,14,25H2,1H3,(H,27,31)(H,28,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016944
(CHEMBL3286735)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccccc1 Show InChI InChI=1S/C25H25N5O3/c26-20-8-6-18(17-4-2-1-3-5-17)14-21(20)29-23(31)19-7-9-22(27-15-19)30-12-10-25(11-13-30)16-28-24(32)33-25/h1-9,14-15H,10-13,16,26H2,(H,28,32)(H,29,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016946
(CHEMBL3286737)Show SMILES Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C23H25N7O3/c1-29-13-17(12-27-29)15-2-4-18(24)19(10-15)28-21(31)16-3-5-20(25-11-16)30-8-6-23(7-9-30)14-26-22(32)33-23/h2-5,10-13H,6-9,14,24H2,1H3,(H,26,32)(H,28,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016947
(CHEMBL3286738)Show SMILES Cn1cnc(c1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C23H25N7O3/c1-29-12-19(27-14-29)15-2-4-17(24)18(10-15)28-21(31)16-3-5-20(25-11-16)30-8-6-23(7-9-30)13-26-22(32)33-23/h2-5,10-12,14H,6-9,13,24H2,1H3,(H,26,32)(H,28,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016948
(CHEMBL3286739)Show SMILES Nc1ccccc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C19H21N5O3/c20-14-3-1-2-4-15(14)23-17(25)13-5-6-16(21-11-13)24-9-7-19(8-10-24)12-22-18(26)27-19/h1-6,11H,7-10,12,20H2,(H,22,26)(H,23,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016942
(CHEMBL3286733)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccsc1 Show InChI InChI=1S/C23H23N5O3S/c24-18-3-1-15(17-5-10-32-13-17)11-19(18)27-21(29)16-2-4-20(25-12-16)28-8-6-23(7-9-28)14-26-22(30)31-23/h1-5,10-13H,6-9,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016942
(CHEMBL3286733)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccsc1 Show InChI InChI=1S/C23H23N5O3S/c24-18-3-1-15(17-5-10-32-13-17)11-19(18)27-21(29)16-2-4-20(25-12-16)28-8-6-23(7-9-28)14-26-22(30)31-23/h1-5,10-13H,6-9,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016943
(CHEMBL3286734)Show SMILES Cc1csc(c1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C24H25N5O3S/c1-15-10-20(33-13-15)16-2-4-18(25)19(11-16)28-22(30)17-3-5-21(26-12-17)29-8-6-24(7-9-29)14-27-23(31)32-24/h2-5,10-13H,6-9,14,25H2,1H3,(H,27,31)(H,28,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016944
(CHEMBL3286735)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccccc1 Show InChI InChI=1S/C25H25N5O3/c26-20-8-6-18(17-4-2-1-3-5-17)14-21(20)29-23(31)19-7-9-22(27-15-19)30-12-10-25(11-13-30)16-28-24(32)33-25/h1-9,14-15H,10-13,16,26H2,(H,28,32)(H,29,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016946
(CHEMBL3286737)Show SMILES Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C23H25N7O3/c1-29-13-17(12-27-29)15-2-4-18(24)19(10-15)28-21(31)16-3-5-20(25-11-16)30-8-6-23(7-9-30)14-26-22(32)33-23/h2-5,10-13H,6-9,14,24H2,1H3,(H,26,32)(H,28,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016945
(CHEMBL3286736)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccc(F)cc1 Show InChI InChI=1S/C25H24FN5O3/c26-19-5-1-16(2-6-19)17-3-7-20(27)21(13-17)30-23(32)18-4-8-22(28-14-18)31-11-9-25(10-12-31)15-29-24(33)34-25/h1-8,13-14H,9-12,15,27H2,(H,29,33)(H,30,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC2 expressed in baculovirus infected Sf9 cells using acetyl-lysine containing peptide as s... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016947
(CHEMBL3286738)Show SMILES Cn1cnc(c1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CNC(=O)O3)CC2)c1 Show InChI InChI=1S/C23H25N7O3/c1-29-12-19(27-14-29)15-2-4-17(24)18(10-15)28-21(31)16-3-5-20(25-11-16)30-8-6-23(7-9-30)13-26-22(32)33-23/h2-5,10-12,14H,6-9,13,24H2,1H3,(H,26,32)(H,28,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50016948
(CHEMBL3286739)Show SMILES Nc1ccccc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C19H21N5O3/c20-14-3-1-2-4-15(14)23-17(25)13-5-6-16(21-11-13)24-9-7-19(8-10-24)12-22-18(26)27-19/h1-6,11H,7-10,12,20H2,(H,22,26)(H,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC3 expressed in HEK293F cells coexpressing SMRT using acetyl-lysine containing peptide as ... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C8 (unknown origin) |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged full-length human recombinant HDAC8 expressed in Escherichia coli using acetyl-lysine containing peptide as substrate preinc... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 11
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | NCI pathway
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| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC11 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincu... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in HEK cells by voltage clamp assay |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 5
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | KEGG
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged human recombinant HDAC5 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged human recombinant HDAC4 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 7
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged human recombinant HDAC7 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50016941
(CHEMBL3286732)Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1 Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC6 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub... |
ACS Med Chem Lett 5: 340-5 (2014)
Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7 |
More data for this
Ligand-Target Pair | |
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