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BDBM50098642 1-Butyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbonyl)-amino]-piperidinium; iodide::CHEMBL32713

SMILES: CCCC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12

InChI Key: InChIKey=SEDVEVIYNFFTPC-UHFFFAOYSA-O

Data: 2 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 2 hits for monomerid = 50098642   
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 1


(Homo sapiens (Human))
BDBM50098642
PNG
(1-Butyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbo...)
Show SMILES CCCC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(1.45,-.52,;.14,-1.32,;.16,-2.86,;-1.16,-3.64,;-1.14,-5.18,;.2,-5.95,;1.76,-5.26,;1.17,-3.85,;1.76,-2.42,;3.19,-1.83,;4.6,-2.42,;5.2,-3.83,;4.6,-5.26,;3.19,-5.85,;-2.49,-4.44,;-3.81,-5.18,;-3.81,-6.72,;-2.46,-7.49,;-1.11,-6.72,;-5.12,-7.52,;-6.44,-6.75,;-6.47,-5.21,;-7.79,-7.52,;-7.79,-9.06,;-6.47,-9.83,;-6.47,-11.37,;-7.82,-12.13,;-9.13,-11.34,;-9.13,-9.83,;-10.45,-9.06,;-10.45,-7.52,;-11.76,-6.75,;-11.8,-5.21,;-10.45,-4.44,;-9.1,-5.21,;-9.1,-6.75,)|
Show InChI InChI=1S/C32H44N2O2/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3/p+1
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KEGG

UniProtKB/SwissProt

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



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Mus musculus)
BDBM50098642
PNG
(1-Butyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbo...)
Show SMILES CCCC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(1.45,-.52,;.14,-1.32,;.16,-2.86,;-1.16,-3.64,;-1.14,-5.18,;.2,-5.95,;1.76,-5.26,;1.17,-3.85,;1.76,-2.42,;3.19,-1.83,;4.6,-2.42,;5.2,-3.83,;4.6,-5.26,;3.19,-5.85,;-2.49,-4.44,;-3.81,-5.18,;-3.81,-6.72,;-2.46,-7.49,;-1.11,-6.72,;-5.12,-7.52,;-6.44,-6.75,;-6.47,-5.21,;-7.79,-7.52,;-7.79,-9.06,;-6.47,-9.83,;-6.47,-11.37,;-7.82,-12.13,;-9.13,-11.34,;-9.13,-9.83,;-10.45,-9.06,;-10.45,-7.52,;-11.76,-6.75,;-11.8,-5.21,;-10.45,-4.44,;-9.1,-5.21,;-9.1,-6.75,)|
Show InChI InChI=1S/C32H44N2O2/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3/p+1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 380n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair