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GPCR

Name	5-hydroxytryptamine receptor 1B
Species	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

Ligand

Name	170230-39-4
Molecular formula	C28H30N4O4
IUPAC name	N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
Molecular weight	486.572
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.0
Synonyms	BRD-K30867024-001-01-1 EX-A893 MolPort-044-723-487 NCGC00025071-01 SB-216641 [1,1'-Biphenyl]-4-carboxamide,N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)- AC1MMVTS CHEBI:92537 J-690238 N-[3-(2-dimethylaminoethoxy)-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide NSC_3292447 SCHEMBL2360553 (1,1'-Biphenyl)-4-carboxamide, N-(3-(2-(dimethylamino)ethoxy)-4-methoxyphenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)- Biomol-NT_000123 D0D9YW KS-0000005Y N-[3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide SB 216641 ZINC600564 BRD-K30867024-003-01-7 FT-0700241 N-(3-(2-(dimethylamino)ethoxy)-4-methoxyphenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide NCGC00025071-02 SB-216641 HCl AKOS027338666 JRNUKVFYILMMLX-UHFFFAOYSA-N N-[3-(2-dimethylaminoethoxy)-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide PDSP1_000533 Tocris-1242 BPBio1_000134 DTXSID4043985 L001346 N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide SB-216,641 ZM4360761C CAS_3292447 GTPL28 N-(3-(2-(Dimethylamino)ethoxy)-4-methoxyphenyl)-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1-biphenyl]-4-carboxamide NCGC00025071-03 SB216641HYDROCHLORIDE BDBM85166 CHEMBL20963 KB-80492 N-[3-(2-dimethylaminoethyloxy)-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide PDSP2_000531 UNII-ZM4360761C [ Show all ]
Inchi Key	JRNUKVFYILMMLX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)
PubChem CID	3292447
ChEMBL	CHEMBL20963
IUPHAR	28
BindingDB	85166
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Intrinsic activity	0.63 %	PMID9548813	ChEMBL
Ki	1.0 nM	PMID9548813, PMID9303567	PDSP,BindingDB,IUPHAR,ChEMBL
Ki	7.94 nM	PMID9303567	PDSP,BindingDB
Simulation	139.0 %	PMID9548813	ChEMBL

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