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BDBM50091718 (S)-3-{(1S,3R)-3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-cyclopentylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL300821

SMILES: COCC1=C([C@@H](N(C(=O)N[C@H]2CC[C@H](C2)N2CCN(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC

InChI Key: InChIKey=SOUVKJLYRGDDOT-TYPXCFOJSA-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 = 50091718   
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))
BDBM50091718
PNG
((S)-3-{(1S,3R)-3-[4-(2-Cyano-phenyl)-piperazin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@H]2CC[C@H](C2)N2CCN(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C31H34F2N6O5/c1-43-18-25-27(29(40)44-2)28(19-7-10-23(32)24(33)15-19)39(31(42)36-25)30(41)35-21-8-9-22(16-21)37-11-13-38(14-12-37)26-6-4-3-5-20(26)17-34/h3-7,10,15,21-22,28H,8-9,11-14,16,18H2,1-2H3,(H,35,41)(H,36,42)/t21-,22+,28-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50091718
PNG
((S)-3-{(1S,3R)-3-[4-(2-Cyano-phenyl)-piperazin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@H]2CC[C@H](C2)N2CCN(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C31H34F2N6O5/c1-43-18-25-27(29(40)44-2)28(19-7-10-23(32)24(33)15-19)39(31(42)36-25)30(41)35-21-8-9-22(16-21)37-11-13-38(14-12-37)26-6-4-3-5-20(26)17-34/h3-7,10,15,21-22,28H,8-9,11-14,16,18H2,1-2H3,(H,35,41)(H,36,42)/t21-,22+,28-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
39n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50091718
PNG
((S)-3-{(1S,3R)-3-[4-(2-Cyano-phenyl)-piperazin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@H]2CC[C@H](C2)N2CCN(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C31H34F2N6O5/c1-43-18-25-27(29(40)44-2)28(19-7-10-23(32)24(33)15-19)39(31(42)36-25)30(41)35-21-8-9-22(16-21)37-11-13-38(14-12-37)26-6-4-3-5-20(26)17-34/h3-7,10,15,21-22,28H,8-9,11-14,16,18H2,1-2H3,(H,35,41)(H,36,42)/t21-,22+,28-/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
51n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair