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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	MLS000094938
Molecular formula	C20H22N4O4S
IUPAC name	methyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
Molecular weight	414.48
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	2.8
Synonyms	2-[[2-[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]acetyl]amino]-4-methyl-valeric acid methyl ester CHEMBL1457936 AKOS001676181 MCULE-5907803859 NCGC00052273-02 CHEBI:116106 methyl N-{[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}leucinate SR-01000082668-1 2-[[2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester cid_3239149 MLS000878770 AKOS022001415 methyl 2-[2-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]-4-methyl-pentanoate SMR000030492 methyl N-{[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio]acetyl}leucinate STK082544 AC1MMI6Z HMS2368C16 MolPort-002-797-277 BDBM44648 methyl 2-[[2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate SR-01000082668 [ Show all ]
Inchi Key	AKPKVAZBSUXKSJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22N4O4S/c1-12(2)9-15(19(27)28-3)22-16(25)11-29-20-23-17(13-7-5-4-6-8-13)14(10-21)18(26)24-20/h4-8,12,15H,9,11H2,1-3H3,(H,22,25)(H,23,24,26)
PubChem CID	135520065
ChEMBL	CHEMBL1457936
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	31622.8 nM	PubChem BioAssay data set	ChEMBL

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