BindingDB logo
myBDB logout

BDBM50123440 4-((S)-1-{(S)-4-[1-(4,6-Dimethyl-pyrimidine-5-carbonyl)-4-methyl-piperidin-4-yl]-2-methyl-piperazin-1-yl}-ethyl)-benzonitrile::CHEMBL348667

SMILES: C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C#N

InChI Key: InChIKey=KQHWUFNWNPCEGY-UGKGYDQZSA-N

Data: 2 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 2 hits for monomerid = 50123440   
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
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123440
PNG
(4-((S)-1-{(S)-4-[1-(4,6-Dimethyl-pyrimidine-5-carb...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H36N6O/c1-19-17-32(14-15-33(19)22(4)24-8-6-23(16-28)7-9-24)27(5)10-12-31(13-11-27)26(34)25-20(2)29-18-30-21(25)3/h6-9,18-19,22H,10-15,17H2,1-5H3/t19-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


Article DOI: 10.1016/s0960-894x(02)00918-6
BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50123440
PNG
(4-((S)-1-{(S)-4-[1-(4,6-Dimethyl-pyrimidine-5-carb...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H36N6O/c1-19-17-32(14-15-33(19)22(4)24-8-6-23(16-28)7-9-24)27(5)10-12-31(13-11-27)26(34)25-20(2)29-18-30-21(25)3/h6-9,18-19,22H,10-15,17H2,1-5H3/t19-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
164n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards muscarinic receptor M2


Bioorg Med Chem Lett 13: 567-71 (2003)


Article DOI: 10.1016/s0960-894x(02)00918-6
BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair