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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	217645-70-0
Molecular formula	C21H24ClFN4O3
IUPAC name	[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
Molecular weight	434.896
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.5
Synonyms	ZK-811752 (2R)-1-(((4-Chloro-2-(ureido)phenoxy)methyl)carbonyl)-2-methyl-4-(4-fluorobenzyl)piperazine BC600614 BX-741 DTXSID10176164 N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-Urea [5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea (R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea hydrochloride 76K17ZG4ZN BX 471 GTPL767 SCHEMBL4586646 Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]- AOB6547 BX-471 pound ZK 811752 pound(c) CS-3283 KB-81417 ZK811752 (2R)-1-[[2-[(Aminocarbonyl)amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-2-methylpiperazine BDBM50174703 BX471 EX-A519 N-[5-Chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]urea UNII-76K17ZG4ZN (R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea AC1LAE81 BX-471 CHEMBL232656 HY-12080 ZINC22010574 3511AH B5435 BX-471free base D05XZF MolPort-035-765-692 [5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-2-oxo-ethoxy]phenyl]urea (R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea BDBM50208999 C21H24ClFN4O3 FT-0700265 NCGC00370909-03 Urea, N-(5-chloro-2-(2-((2R)-4-((4-fluorophenyl)methyl)-2-methyl-1-piperazinyl)-2-oxoethoxy)phenyl)- 1-(2-(2-((R)-4-(4-Fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea AKOS024457640 BX-471 free base CHEMBL535607 J-690262 [ Show all ]
Inchi Key	XQYASZNUFDVMFH-CQSZACIVSA-N
Inchi ID	InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
PubChem CID	512282
ChEMBL	CHEMBL232656
IUPHAR	767
BindingDB	50174703, 50208999
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	0.4 nM	PMID16198561	BindingDB
IC50	1.5 nM	PMID19183043	BindingDB,ChEMBL
IC50	2.4 nM	PMID16198561	BindingDB
IC50	5.5 nM	PMID19183043	BindingDB,ChEMBL
IC50	18.0 nM	PMID17446072	BindingDB,ChEMBL
IC50	31.0 nM	PMID17383873	BindingDB,ChEMBL
IC50	40.0 nM	PMID16198561	BindingDB
IC50	550.0 nM	PMID16198561	BindingDB
Kd	1.0 nM	PMID22931505	BindingDB,ChEMBL
Ki	1.0 nM	PMID22931505	BindingDB,ChEMBL
Ki	1.0 - 6.31 nM	PMID10748002	IUPHAR

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