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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 554.7
BDBM50141863

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

Found 2 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 5


(Homo sapiens (Human))
BDBM50141863
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-methyl-1H-pyrazol...)
Show SMILES Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)[C@H](C2CCCCC2)C(O)=O)CC1 |r|
Show InChI InChI=1S/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells


Eur J Med Chem 43: 2724-34 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.040
BindingDB Entry DOI: 10.7270/Q2G44Q3W
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141863
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-methyl-1H-pyrazol...)
Show SMILES Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)[C@H](C2CCCCC2)C(O)=O)CC1 |r|
Show InChI InChI=1S/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human CC chemokine receptor 5


Bioorg Med Chem Lett 14: 935-9 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.004
BindingDB Entry DOI: 10.7270/Q2PK0FKP
More data for this
Ligand-Target Pair