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PubMed code 25176189

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023793
PNG
(CHEMBL3330358)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C34H54N2O5/c1-20-11-14-30(3)17-18-32(5)22(28(30)21(20)2)19-23(37)29-31(4)15-13-25(38)34(7,24(31)12-16-33(29,32)6)35-26(39)9-8-10-27(40)36-41/h19-21,24-25,28-29,38,41H,8-18H2,1-7H3,(H,35,39)(H,36,40)/t20-,21+,24-,25-,28+,29-,30-,31+,32-,33-,34-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023791
PNG
(CHEMBL3330356)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCCCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C37H62N2O4/c1-24-16-19-33(3)22-23-35(5)26(32(33)25(24)2)14-15-27-34(4)20-18-29(40)37(7,28(34)17-21-36(27,35)6)38-30(41)12-10-8-9-11-13-31(42)39-43/h14,24-25,27-29,32,40,43H,8-13,15-23H2,1-7H3,(H,38,41)(H,39,42)/t24-,25+,27-,28-,29-,32+,33-,34-,35-,36-,37-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023790
PNG
(CHEMBL3330354)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C34H56N2O4/c1-21-13-16-30(3)19-20-32(5)23(29(30)22(21)2)11-12-24-31(4)17-15-26(37)34(7,25(31)14-18-33(24,32)6)35-27(38)9-8-10-28(39)36-40/h11,21-22,24-26,29,37,40H,8-10,12-20H2,1-7H3,(H,35,38)(H,36,39)/t21-,22+,24-,25-,26-,29+,30-,31-,32-,33-,34-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023794
PNG
(CHEMBL3330359)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C35H56N2O5/c1-21-12-15-31(3)18-19-33(5)23(29(31)22(21)2)20-24(38)30-32(4)16-14-26(39)35(7,25(32)13-17-34(30,33)6)36-27(40)10-8-9-11-28(41)37-42/h20-22,25-26,29-30,39,42H,8-19H2,1-7H3,(H,36,40)(H,37,41)/t21-,22+,25-,26-,29+,30-,31-,32+,33-,34-,35-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023796
PNG
(CHEMBL3330361)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCCCCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C38H62N2O5/c1-24-15-18-34(3)21-22-36(5)26(32(34)25(24)2)23-27(41)33-35(4)19-17-29(42)38(7,28(35)16-20-37(33,36)6)39-30(43)13-11-9-8-10-12-14-31(44)40-45/h23-25,28-29,32-33,42,45H,8-22H2,1-7H3,(H,39,43)(H,40,44)/t24-,25+,28-,29-,32+,33-,34-,35+,36-,37-,38-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80E+4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023795
PNG
(CHEMBL3330360)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCCCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C37H60N2O5/c1-23-14-17-33(3)20-21-35(5)25(31(33)24(23)2)22-26(40)32-34(4)18-16-28(41)37(7,27(34)15-19-36(32,35)6)38-29(42)12-10-8-9-11-13-30(43)39-44/h22-24,27-28,31-32,41,44H,8-21H2,1-7H3,(H,38,42)(H,39,43)/t23-,24+,27-,28-,31+,32-,33-,34+,35-,36-,37-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50023792
PNG
(CHEMBL3330357)
Show SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(NC(=O)CCCCCCCC(=O)NO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Show InChI InChI=1S/C38H64N2O4/c1-25-17-20-34(3)23-24-36(5)27(33(34)26(25)2)15-16-28-35(4)21-19-30(41)38(7,29(35)18-22-37(28,36)6)39-31(42)13-11-9-8-10-12-14-32(43)40-44/h15,25-26,28-30,33,41,44H,8-14,16-24H2,1-7H3,(H,39,42)(H,40,43)/t25-,26+,28-,29-,30-,33+,34-,35-,36-,37-,38-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin)


Bioorg Med Chem Lett 24: 4729-34 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.007
BindingDB Entry DOI: 10.7270/Q2PZ5BDW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%