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BDBM50057651 CHEMBL3326454

SMILES: [H][C@@]12[C@@H](O)CCN1N=C([C@H]2OC)c1ccc(C#N)c(Cl)c1C

InChI Key: InChIKey=RJZJEPYCJHLWQR-DWJHFUFGNA-N

Data: 4 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 5 hits for monomerid = 50057651   
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
Androgen Receptor


(Homo sapiens (human))
BDBM50057651
PNG
(CHEMBL3326454)
Show SMILES CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 0.5n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human androgen receptor expressed in mouse C2C12 cells by androgen-specific response element-driven luciferase reporter gene assa...


J Med Chem 57: 7396-411 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50057651
PNG
(CHEMBL3326454)
Show SMILES CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from androgen receptor in human MDA-MB-435 cells after 30 mins


J Med Chem 57: 7396-411 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM50057651
PNG
(CHEMBL3326454)
Show SMILES CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to estrogen receptor (unknown origin) incubated for 4 hrs


J Med Chem 57: 7396-411 (2014)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50057651
PNG
(CHEMBL3326454)
Show SMILES CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to progesterone receptor (unknown origin) incubated for 4 hrs


J Med Chem 57: 7396-411 (2014)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50057651
PNG
(CHEMBL3326454)
Show SMILES CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) incubated for 4 hrs


J Med Chem 57: 7396-411 (2014)

More data for this
Ligand-Target Pair