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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 460.0
BDBM50027197
Wt: 460.0
BDBM50082715

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50082715
PNG
(4-(4-Chloro-phenyl)-1-(4-cyano-4,4-diphenyl-butyl)...)
Show SMILES C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(CC1)c1ccc(Cl)cc1 |(5.21,-30.15,;6.41,-28.45,;5.58,-27.59,;5.59,-26.05,;4.24,-25.28,;4.24,-23.74,;5.74,-23.32,;7.21,-22.9,;2.92,-24.5,;2.9,-26.01,;1.55,-26.77,;.22,-25.98,;.24,-24.44,;1.58,-23.7,;3.46,-22.39,;1.9,-22.41,;1.13,-21.07,;1.9,-19.7,;3.46,-19.7,;4.24,-21.04,;7.74,-27.07,;9.28,-27.13,;9.98,-28.48,;11.06,-27.39,;9.18,-29.79,;7.64,-29.72,;11.06,-29.56,;10.66,-31.02,;11.74,-32.1,;13.19,-31.71,;14.27,-32.78,;13.6,-30.24,;12.52,-29.16,)|
Show InChI InChI=1S/C29H32ClN2O/c1-32(21-18-29(33,19-22-32)26-13-15-27(30)16-14-26)20-8-17-28(23-31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,33H,8,17-22H2,1H3/q+1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
8n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells


J Med Chem 42: 4680-94 (1999)


BindingDB Entry DOI: 10.7270/Q2125TCC
More data for this
Ligand-Target Pair
G-protein coupled receptor homolog US28


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50027197
PNG
(4-(4-Chloro-phenyl)-1-(4-cyano-4,4-diphenyl-butyl)...)
Show SMILES C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(CC1)c1ccc(Cl)cc1 |(1.44,1.79,;2.22,.44,;.68,.53,;-.16,-.75,;-1.69,-.68,;-2.53,-1.97,;-3.32,-.63,;-4.09,.71,;-1.84,-3.33,;-2.68,-4.61,;-2,-5.99,;-.46,-6.07,;.38,-4.78,;-.32,-3.41,;-4.07,-1.87,;-4.91,-3.15,;-6.43,-3.08,;-7.15,-1.71,;-6.29,-.4,;-4.77,-.5,;3.05,1.74,;4.59,1.65,;5.29,.28,;6.04,1.62,;4.44,-1,;2.9,-.92,;6.83,.2,;7.65,1.48,;9.19,1.4,;9.89,.02,;11.43,-.05,;9.05,-1.27,;7.51,-1.17,)|
Show InChI InChI=1S/C29H32ClN2O/c1-32(21-18-29(33,19-22-32)26-13-15-27(30)16-14-26)20-8-17-28(23-31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,33H,8,17-22H2,1H3/q+1
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by PDSP Ki Database


Assay Description
Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5


J Med Chem 48: 6461-71 (2005)


Article DOI: 10.1021/jm050418d
BindingDB Entry DOI: 10.7270/Q2ZP4640
More data for this
Ligand-Target Pair
G-protein coupled receptor homolog US28


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50027197
PNG
(4-(4-Chloro-phenyl)-1-(4-cyano-4,4-diphenyl-butyl)...)
Show SMILES C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(CC1)c1ccc(Cl)cc1 |(1.44,1.79,;2.22,.44,;.68,.53,;-.16,-.75,;-1.69,-.68,;-2.53,-1.97,;-3.32,-.63,;-4.09,.71,;-1.84,-3.33,;-2.68,-4.61,;-2,-5.99,;-.46,-6.07,;.38,-4.78,;-.32,-3.41,;-4.07,-1.87,;-4.91,-3.15,;-6.43,-3.08,;-7.15,-1.71,;-6.29,-.4,;-4.77,-.5,;3.05,1.74,;4.59,1.65,;5.29,.28,;6.04,1.62,;4.44,-1,;2.9,-.92,;6.83,.2,;7.65,1.48,;9.19,1.4,;9.89,.02,;11.43,-.05,;9.05,-1.27,;7.51,-1.17,)|
Show InChI InChI=1S/C29H32ClN2O/c1-32(21-18-29(33,19-22-32)26-13-15-27(30)16-14-26)20-8-17-28(23-31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,33H,8,17-22H2,1H3/q+1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Vrije Universiteit

Curated by PDSP Ki Database


Assay Description
Effective concentration against US28-mediated inositol phosphate production in COS-7 cells


J Med Chem 48: 6461-71 (2005)


Article DOI: 10.1021/jm050418d
BindingDB Entry DOI: 10.7270/Q2ZP4640
More data for this
Ligand-Target Pair