BDBM50098620 1-Allyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbonyl)-amino]-piperidinium; bromide::CHEMBL33104

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

InChI Key: InChIKey=MEUGDBZTOYVIMJ-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 = 50098620   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50098620 (1-Allyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbo...) Show SMILES C=CC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(.78,-2.99,;.8,-4.53,;-.51,-5.33,;-.5,-6.88,;.84,-7.65,;2.41,-6.94,;3.83,-7.54,;5.24,-6.94,;5.84,-5.53,;5.24,-4.11,;3.83,-3.51,;2.41,-4.11,;1.81,-5.53,;-.47,-8.42,;-1.82,-9.19,;-3.17,-8.42,;-3.17,-6.88,;-1.85,-6.13,;-4.48,-9.21,;-5.8,-8.44,;-5.83,-6.9,;-7.14,-9.21,;-7.14,-10.75,;-5.83,-11.53,;-5.83,-13.06,;-7.18,-13.81,;-8.49,-13.04,;-8.49,-11.52,;-9.81,-10.75,;-9.81,-9.21,;-11.12,-8.45,;-11.15,-6.9,;-9.81,-6.13,;-8.46,-6.9,;-8.46,-8.44,)| Show InChI InChI=1S/C31H40N2O2/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30/h2,8-11,14-17,24-25,30H,1,3-7,12-13,18-23H2/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50098620 (1-Allyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbo...) Show SMILES C=CC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(.78,-2.99,;.8,-4.53,;-.51,-5.33,;-.5,-6.88,;.84,-7.65,;2.41,-6.94,;3.83,-7.54,;5.24,-6.94,;5.84,-5.53,;5.24,-4.11,;3.83,-3.51,;2.41,-4.11,;1.81,-5.53,;-.47,-8.42,;-1.82,-9.19,;-3.17,-8.42,;-3.17,-6.88,;-1.85,-6.13,;-4.48,-9.21,;-5.8,-8.44,;-5.83,-6.9,;-7.14,-9.21,;-7.14,-10.75,;-5.83,-11.53,;-5.83,-13.06,;-7.18,-13.81,;-8.49,-13.04,;-8.49,-11.52,;-9.81,-10.75,;-9.81,-9.21,;-11.12,-8.45,;-11.15,-6.9,;-9.81,-6.13,;-8.46,-6.9,;-8.46,-8.44,)| Show InChI InChI=1S/C31H40N2O2/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30/h2,8-11,14-17,24-25,30H,1,3-7,12-13,18-23H2/p+1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/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