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BDBM50090032 (R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-cyano-4-(4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide::CHEMBL91616

SMILES: CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1

InChI Key: InChIKey=LDXAPIWITLZXNM-XMMPIXPASA-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 = 50090032   
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))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
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))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
53n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
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))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
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