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BDBM50207718 CHEMBL3959972

SMILES: CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1

InChI Key: InChIKey=DVIQMCGALYMKFG-UHFFFAOYSA-N

Data: 8 Kd

PDB links: 2 PDB IDs match this monomer.

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 8 hits for monomerid = 50207718   
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
CREB-binding protein


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 1.53E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 3.13E+4n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using 1% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 9.70E+4n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using 3% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 8.63E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using methanol by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 2.67E+4n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 3% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
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n/an/an/a 3.65E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
PDB

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PubMed
n/an/an/a 1.74E+4n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using 0.5% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50207718
PNG
(CHEMBL3959972)
Show SMILES CCC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/an/a 7.08E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 1% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)