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BDBM50092807 CHEMBL3586411

SMILES: [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12

InChI Key:

Data: 5 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 5 hits for monomerid = 50092807   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12 |r,t:4|
PDB
MMDB

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KEGG

UniProtKB/SwissProt
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12 |r,t:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Department of Natural Product Chemistry, Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University, Aoba-ku, Sendai 981-8558, Japan. Electronic address: yamazaki@tohoku-mpu.ac.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP (1 to 317 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 2207-2209 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.033
BindingDB Entry DOI: 10.7270/Q2XP77DT
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12 |r,t:4|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Department of Natural Product Chemistry, Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University, Aoba-ku, Sendai 981-8558, Japan. Electronic address: yamazaki@tohoku-mpu.ac.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 2207-2209 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.033
BindingDB Entry DOI: 10.7270/Q2XP77DT
More data for this
Ligand-Target Pair
Leukocyte common antigen


(Homo sapiens (Human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12 |r,t:4|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Department of Natural Product Chemistry, Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University, Aoba-ku, Sendai 981-8558, Japan. Electronic address: yamazaki@tohoku-mpu.ac.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CD45 using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins


Bioorg Med Chem Lett 27: 2207-2209 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.033
BindingDB Entry DOI: 10.7270/Q2XP77DT
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 3


(Homo sapiens (Human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES [H][C@@]12CCC=C(COC(=O)c3cc(Br)c[nH]3)[C@]1(C)CC[C@H](C)[C@@]2(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12 |r,t:4|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Department of Natural Product Chemistry, Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University, Aoba-ku, Sendai 981-8558, Japan. Electronic address: yamazaki@tohoku-mpu.ac.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VHR expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition mea...


Bioorg Med Chem Lett 27: 2207-2209 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.033
BindingDB Entry DOI: 10.7270/Q2XP77DT
More data for this
Ligand-Target Pair