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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 500.7
BDBM50123145

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))
BDBM50123145
PNG
(CHEMBL136977 | Cyclohexyl-{(3S,4S)-3-[4-(cycloprop...)
Show SMILES O=C(C1CCCCC1)N1C[C@H](CN2CCC(CC2)N(CC2CC2)c2ccccn2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N4O/c37-32(27-11-5-2-6-12-27)35-23-28(30(24-35)26-9-3-1-4-10-26)22-34-19-16-29(17-20-34)36(21-25-14-15-25)31-13-7-8-18-33-31/h1,3-4,7-10,13,18,25,27-30H,2,5-6,11-12,14-17,19-24H2/t28-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5


Bioorg Med Chem Lett 13: 427-31 (2003)


BindingDB Entry DOI: 10.7270/Q2PR7VBW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123145
PNG
(CHEMBL136977 | Cyclohexyl-{(3S,4S)-3-[4-(cycloprop...)
Show SMILES O=C(C1CCCCC1)N1C[C@H](CN2CCC(CC2)N(CC2CC2)c2ccccn2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N4O/c37-32(27-11-5-2-6-12-27)35-23-28(30(24-35)26-9-3-1-4-10-26)22-34-19-16-29(17-20-34)36(21-25-14-15-25)31-13-7-8-18-33-31/h1,3-4,7-10,13,18,25,27-30H,2,5-6,11-12,14-17,19-24H2/t28-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5


Bioorg Med Chem Lett 13: 427-31 (2003)


BindingDB Entry DOI: 10.7270/Q2PR7VBW
More data for this
Ligand-Target Pair