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BDBM50378979 CHEMBL2011441

SMILES: COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1

InChI Key: InChIKey=TZYSLHTWOJFPSJ-UHFFFAOYSA-N

Data: 3 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50378979   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.86E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR assay


ACS Med Chem Lett 2: 549-554 (2011)


Article DOI: 10.1021/ml2000017
BindingDB Entry DOI: 10.7270/Q2X0682G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.26E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)


Article DOI: 10.1021/ml2000017
BindingDB Entry DOI: 10.7270/Q2X0682G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells


ACS Med Chem Lett 8: 981-986 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Mus musculus)
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CCR4


ACS Med Chem Lett 8: 981-986 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 63n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT...


ACS Med Chem Lett 8: 981-986 (2017)

More data for this
Ligand-Target Pair