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BDBM50238125 CHEMBL4090028

SMILES: C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C

InChI Key: InChIKey=SSTNLJGXVPIZND-CABZTGNLSA-N

Data: 3 IC50  1 EC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50238125   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
PDB
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition


Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 0.190n/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.190n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase r...


Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)