BindingDB logo
myBDB logout

BDBM50190513 (RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride::9-(1,4-benzodioxane-6-yl)-1-butyl-3-cyclohexyl-1,4,9-triazaspiro-[5.5]undeca-2,5-dione hydrochloride::CHEMBL556798

SMILES: CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1

InChI Key: InChIKey=VBONNDPACFTZMX-UHFFFAOYSA-N

Data: 9 IC50

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 9 hits for monomerid = 50190513   
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))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP1alpha-induced calcium mobilization


Bioorg Med Chem Lett 20: 763-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.018
BindingDB Entry DOI: 10.7270/Q2NK3F4P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.07E+3n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50190513
PNG
((RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrob...)
Show SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
Show InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 183n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to sigma receptor


J Med Chem 49: 4140-52 (2006)


Article DOI: 10.1021/jm060051s
BindingDB Entry DOI: 10.7270/Q2ZG6T1S
More data for this
Ligand-Target Pair