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BDBM50090014 4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(2-cyano-phenyl)-piperidin-1-yl]-propyl}-amide::CHEMBL328658

SMILES: CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1

InChI Key: InChIKey=OVNHINGVBRKBGR-WUBHUQEYSA-N

Data: 3 KI

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 3 hits for monomerid = 50090014   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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PC cid
PC sid
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Similars

PubMed
0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
158n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
168n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair