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BDBM50090018 4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(2-cyano-phenyl)-piperidin-1-yl]-propyl}-amide::CHEMBL90652

SMILES: Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N

InChI Key: InChIKey=USHDDUDLXIGXFA-MQNHUJCZSA-N

Data: 4 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 4 hits for monomerid = 50090018   
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))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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0.130n/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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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Article
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0.130n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL




Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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160n/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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
UniProtKB/SwissProt

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290n/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