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BDBM50268313 2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol::CHEMBL485870

SMILES: CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12

InChI Key: InChIKey=KSWYJUIFHPSZOL-UHFFFAOYSA-N

Data: 4 IC50

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 = 50268313   
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
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)