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BDBM50354087 CHEMBL1836143

SMILES: C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C

InChI Key: InChIKey=MEJLVLMAJJRLCR-LSUWEBKGSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50354087   
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
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
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PC sid
UniChem
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
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PC sid
UniChem
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n/an/a 26n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
PDB

KEGG

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antibodypedia
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PC cid
PC sid
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n/an/a 5.30n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 470n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
PDB
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UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay


J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair