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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 528.4
BDBM50394591

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))
BDBM50394591
PNG
(CHEMBL2164207)
Show SMILES CONC(=O)N(Cc1ccsc1)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(Cl)nc1Cl |r|
Show InChI InChI=1S/C23H31Cl2N5O3S/c1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV ...


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50394591
PNG
(CHEMBL2164207)
Show SMILES CONC(=O)N(Cc1ccsc1)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(Cl)nc1Cl |r|
Show InChI InChI=1S/C23H31Cl2N5O3S/c1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hERG expressed in CHO cells by automated patch clamp assay


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair