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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.
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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	CHEMBL198966
Molecular formula	C23H23ClFN3O3
IUPAC name	N-[5-chloro-2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-benzofuran-7-yl]acetamide
Molecular weight	443.903
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.8
Synonyms	BDBM50174717 (R)-N-(2-(1-(4-fluorobenzyl)-3-methylpiperazine-4-carbonyl)-5-chlorobenzofuran-7-yl)acetamide
Inchi Key	KLJZRXRGXVOHNC-CQSZACIVSA-N
Inchi ID	InChI=1S/C23H23ClFN3O3/c1-14-12-27(13-16-3-5-19(25)6-4-16)7-8-28(14)23(30)21-10-17-9-18(24)11-20(22(17)31-21)26-15(2)29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1
PubChem CID	44405203
ChEMBL	CHEMBL198966
IUPHAR	N/A
BindingDB	50174717
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	28.0 nM	PMID16198561	BindingDB,ChEMBL
IC50	120.0 nM	PMID16198561	BindingDB,ChEMBL
IC50	1000.0 nM	PMID16198561	BindingDB,ChEMBL

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