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BDBM76780 6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-propan-2-yl-4-benzimidazolamine::6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-propan-2-yl-benzimidazol-4-amine::MLS002471443::N-benzyl-6-(1-methoxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-amine::SMR001395109::benzyl-[1-isopropyl-6-[1-(methoxymethyl)propoxy]benzimidazol-4-yl]amine::cid_44143084

SMILES: CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1

InChI Key: InChIKey=ZUOWQBNCRQTFJD-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 76780   
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
SUMO-1-specific protease


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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PC sid
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PCBioAssay
n/an/a 3.62E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q27H1H10
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a 6.47E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a 4.26E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MS3R7H
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a 1.67E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1021/acs.biochem.5b00607
BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1021/acs.biochem.5b00536
BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a 4.28E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a 4.75E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1111/cbdd.12356
BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair