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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	C-C chemokine receptor type 1
Species	Homo sapiens (Human)
Gene	CCR1
Synonym	macrophage inflammatory protein-1 alpha receptor MIP-1alpha-R MIP-1alpha/RANTES MIP-1alphaR MIP1aR RANTES-R Macrophage inflammatory protein 1-alpha receptor LD78 receptor HM145 C-C CKR-1 CC CKR1 CC-CKR-1 CCR-1 CCR1 CD191 CKR1 CMKBR1 [ Show all ]
Disease	Autoimmune diabetes Rheumatoid arthritis Chronic obstructive pulmonary disease
Length	355
Amino acid sequence	METPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRVAVHLVKWLPFLSVDRLERVSSTSPSTGEHELSAGF
UniProt	P32246
Protein Data Bank	N/A
GPCR-HGmod model	P32246
3D structure model	This predicted structure model is from GPCR-EXP P32246.
BioLiP	N/A
Therapeutic Target Database	T16016
ChEMBL	CHEMBL2413
IUPHAR	58
DrugBank	N/A

Ligand

Name	CHEMBL196860
Molecular formula	C22H24ClFN4O2
IUPAC name	[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
Molecular weight	430.908
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.9
Synonyms	BDBM50174707 SCHEMBL3174041 (R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)urea
Inchi Key	SMUIBVXQXIDYSQ-FUVBFXSKSA-N
Inchi ID	InChI=1S/C22H24ClFN4O2/c1-15-13-27(14-16-2-7-19(24)8-3-16)10-11-28(15)21(29)9-5-17-4-6-18(23)12-20(17)26-22(25)30/h2-9,12,15H,10-11,13-14H2,1H3,(H3,25,26,30)/b9-5+/t15-/m1/s1
PubChem CID	9980155
ChEMBL	CHEMBL196860
IUPHAR	N/A
BindingDB	50174707
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.9 nM	PMID16198561	ChEMBL
IC50	0.9 nM	PMID16198561	BindingDB
IC50	16.0 nM	PMID16198561	BindingDB,ChEMBL
IC50	40.0 nM	PMID16198561	BindingDB,ChEMBL
IC50	45.0 nM	PMID16198561	BindingDB,ChEMBL

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