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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 546.7
BDBM50441701

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 5


(Homo sapiens (Human))
BDBM50441701
PNG
(CHEMBL2435890)
Show SMILES CC(CCNC(=O)c1c(C)ncnc1C)N1CCC(CC1)N1C(CN(C2CCCCC2)C1=O)c1cccc(C)c1
Show InChI InChI=1S/C32H46N6O2/c1-22-9-8-10-26(19-22)29-20-37(27-11-6-5-7-12-27)32(40)38(29)28-14-17-36(18-15-28)23(2)13-16-33-31(39)30-24(3)34-21-35-25(30)4/h8-10,19,21,23,27-29H,5-7,11-18,20H2,1-4H3,(H,33,39)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated f...


J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50441701
PNG
(CHEMBL2435890)
Show SMILES CC(CCNC(=O)c1c(C)ncnc1C)N1CCC(CC1)N1C(CN(C2CCCCC2)C1=O)c1cccc(C)c1
Show InChI InChI=1S/C32H46N6O2/c1-22-9-8-10-26(19-22)29-20-37(27-11-6-5-7-12-27)32(40)38(29)28-14-17-36(18-15-28)23(2)13-16-33-31(39)30-24(3)34-21-35-25(30)4/h8-10,19,21,23,27-29H,5-7,11-18,20H2,1-4H3,(H,33,39)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV...


J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50441701
PNG
(CHEMBL2435890)
Show SMILES CC(CCNC(=O)c1c(C)ncnc1C)N1CCC(CC1)N1C(CN(C2CCCCC2)C1=O)c1cccc(C)c1
Show InChI InChI=1S/C32H46N6O2/c1-22-9-8-10-26(19-22)29-20-37(27-11-6-5-7-12-27)32(40)38(29)28-14-17-36(18-15-28)23(2)13-16-33-31(39)30-24(3)34-21-35-25(30)4/h8-10,19,21,23,27-29H,5-7,11-18,20H2,1-4H3,(H,33,39)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation coun...


J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair