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GLASS

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GPCR

Name	Relaxin receptor 1
Species	Homo sapiens (Human)
Gene	RXFP1
Synonym	Relaxin family peptide receptor 1 RX1 relaxin/insulin like family peptide receptor 1 relaxin receptor 1 RXFPR1 LGR7 leucine-rich repeat-containing G-protein-coupled receptor 7 Leucine-rich repeat-containing G-protein coupled receptor 7 RXFP1 [ Show all ]
Disease	Acute heart failure
Length	757
Amino acid sequence	MTSGSVFFYILIFGKYFSHGGGQDVKCSLGYFPCGNITKCLPQLLHCNGVDDCGNQADEDNCGDNNGWSLQFDKYFASYYKMTSQYPFEAETPECLVGSVPVQCLCQGLELDCDETNLRAVPSVSSNVTAMSLQWNLIRKLPPDCFKNYHDLQKLYLQNNKITSISIYAFRGLNSLTKLYLSHNRITFLKPGVFEDLHRLEWLIIEDNHLSRISPPTFYGLNSLILLVLMNNVLTRLPDKPLCQHMPRLHWLDLEGNHIHNLRNLTFISCSNLTVLVMRKNKINHLNENTFAPLQKLDELDLGSNKIENLPPLIFKDLKELSQLNLSYNPIQKIQANQFDYLVKLKSLSLEGIEISNIQQRMFRPLMNLSHIYFKKFQYCGYAPHVRSCKPNTDGISSLENLLASIIQRVFVWVVSAVTCFGNIFVICMRPYIRSENKLYAMSIISLCCADCLMGIYLFVIGGFDLKFRGEYNKHAQLWMESTHCQLVGSLAILSTEVSVLLLTFLTLEKYICIVYPFRCVRPGKCRTITVLILIWITGFIVAFIPLSNKEFFKNYYGTNGVCFPLHSEDTESIGAQIYSVAIFLGINLAAFIIIVFSYGSMFYSVHQSAITATEIRNQVKKEMILAKRFFFIVFTDALCWIPIFVVKFLSLLQVEIPGTITSWVVIFILPINSALNPILYTLTTRPFKEMIHRFWYNYRQRKSMDSKGQKTYAPSFIWVEMWPLQEMPPELMKPDLFTYPCEMSLISQSTRLNSYS
UniProt	Q9HBX9
Protein Data Bank	2jm4
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 2jm4.
BioLiP	BL0101296
Therapeutic Target Database	T73696
ChEMBL	CHEMBL1293316
IUPHAR	351
DrugBank	N/A

Ligand

Name	MLS001029173
Molecular formula	C24H31N7O3S
IUPAC name	N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
Molecular weight	497.618
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	1.9
Synonyms	AKOS001926818 CHEMBL1319081 N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purin[9,8-a]azepin-4-yl)isonipecotamide HMS1870M04 BDBM79038 N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-4-piperidinecarboxamide cid_16021547 NCGC00124537-01 HMS2958I22 N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide E715-0518 SMR000629194 [ Show all ]
Inchi Key	ALFMYIWPXBKBJK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H31N7O3S/c25-35(33,34)19-7-5-17(6-8-19)9-12-26-24(32)18-10-14-30(15-11-18)22-21-23(28-16-27-22)31-13-3-1-2-4-20(31)29-21/h5-8,16,18H,1-4,9-15H2,(H,26,32)(H2,25,33,34)
PubChem CID	16021547
ChEMBL	CHEMBL1319081
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	15848.9 nM	PubChem BioAssay data set	ChEMBL
Potency	27522.7 nM	PubChem BioAssay data set	ChEMBL
Potency	34649.1 nM	PubChem BioAssay data set	ChEMBL

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