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GPCR

Name	5-hydroxytryptamine receptor 2B
Species	Homo sapiens (Human)
Gene	HTR2B
Synonym	stomach fundus serotonin receptor serotonin receptor 2B 5-HT2F 5-HT-2B 5-HT2B 5-HT2B receptor 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled [ Show all ]
Disease	Psychoses Migraine Irritable bowel syndrome Depression; Cerebral infarction Coronary heart disease Congestive heart failure Pulmonary arterial hypertension [ Show all ]
Length	481
Amino acid sequence	MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV
UniProt	P41595
Protein Data Bank	5tud, 5tvn, 6drx, 4ib4, 4nc3, 6dry, 6drz, 6ds0
GPCR-HGmod model	P41595
3D structure model	This structure is from PDB ID 5tud.
BioLiP	BL0425280, BL0425283, BL0425282, BL0239858, BL0239859, BL0265182, BL0265183, BL0368464, BL0425281, BL0385686,BL0385687, BL0425284, BL0425285, BL0425286, BL0368465, BL0425287
Therapeutic Target Database	T31204
ChEMBL	CHEMBL1833
IUPHAR	7
DrugBank	BE0000393

Ligand

Name	1-(3-Chlorophenyl)piperazine
Molecular formula	C10H13ClN2
IUPAC name	1-(3-chlorophenyl)piperazine
Molecular weight	196.678
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	1.7
Synonyms	1-(3-Chloro Phenyl)Piperazine N-(m-Chlorophenyl)piperazine 1-3-CPP NCGC00024836-02 4-(m-chlorophenyl)piperazine Piperazine, (3-chlorophenyl)- AC1Q3K46 SCHEMBL48931 BB 0254666 TR-022485 BRD-K75844781-003-03-1 CTK3J7824 DSSTox_RID_80696 KB-08690 m-chlorophenylpiperazine (m-CPP) meta chlorophenyl piperazine 1-(3-Chlorophenyl)-piperazine NCGC00015247-03 NSC-49307 6640-24-0 R1689 AKOS000101295 STK397316 BCP15052 W-104754 CCG-204340 DB-024578 EINECS 229-654-7 L000009 (3-chloro-phenyl)-piperazine (m-CPP) N-(3-Chlorophenyl)piperazine 1-(3-Chlorophenyl)piperazine (MCPP) NCGC00015247-07 4-(3-chlorophenyl)-piperazine PDSP2_000002 AC-23379 RTR-022485 AN-7476 Tox21_110110 BPBio1_000067 CHEMBL478 DSSTox_CID_25138 GF-0110 LS-107647 1-(3-chloro-phenyl)-piperazine NCGC00015247-01 1-M-Chlorophenyl Piperazine Metabolite NCGC00024836-03 Piperazine, 1-(3-chlorophenyl)- AJ-08201 ST2403154 BBL008938 UNII-REY0CNO998 C11738 D0J6JT DTXSID9045138 KS-0000021N m-CPP meta-chlorophenylpiperazine 1-(3-chlorophenyl)-piperazine (m-CPP) NCGC00015247-04 3-Chlorophenyl piperazine NSC49307 A8960 REY0CNO998 ALBB-005970 T993 BDBM50001915 ZINC4285 CHEBI:10588 F2190-0347 Lopac-C-5554 (3-chlorophenyl)-piperazine N-(m-chlorophenyl)-piperazine 1-(m-Chlorophenyl)piperazine NCGC00024836-01 4-(3-Chlorophenyl)piperazine PIP086 AC1L1BAK SBB003579 ANW-45669 Tox21_110110_1 BRD-K75844781-001-01-9 CS-D0555 DSSTox_GSID_45138 GTPL142 m-Chlorophenylpiperazine MCULE-2169847421 1-(3-Chlorophenyl) piperazine NCGC00015247-02 13078-15-4 (mono-hydrochloride) NSC 49307 51639-49-7 (di-hydrochloride) Piperazine, 1-(m-chlorophenyl)- AJ-333/09217060 ST45255371 BC205297 VHFVKMTVMIZMIK-UHFFFAOYSA-N CAS-6640-24-0 D0S5FQ EC 229-654-7 KSC497Q2J MolPort-000-153-472 NCGC00015247-05 3-chlorophenylpiperazine PDSP1_000002 AB0018971 RL04537 AN-16609 Tocris-0875 Biomol-NT_000129 DB12110 FT-0605615 Lopac0_000245 (3-chlorophenyl)piperazine [ Show all ]
Inchi Key	VHFVKMTVMIZMIK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
PubChem CID	1355
ChEMBL	CHEMBL478
IUPHAR	142
BindingDB	50001915
DrugBank	DB12110
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<1000.0 nM	PMID16257207, PMID15081042	BindingDB,ChEMBL
EC50	39.81 nM	PMID18095642, PMID27864071	ChEMBL
EC50	40.0 nM	PMID27864071	BindingDB
EC50	125.0 nM	PMID19646865, PMID19716297	BindingDB,ChEMBL
EC50	287.0 nM	PMID20022752, PMID17315987	BindingDB,ChEMBL
Efficacy	33.0 %	PMID16257207	ChEMBL
Emax	22.0 %	PMID27864071	ChEMBL
Emax	35.0 %	PMID19646865, PMID19716297	ChEMBL
Intrinsic activity	0.4 -	PMID20022752	ChEMBL
Ki	3.16228 - 39.8107 nM	PMID15322733, PMID11104741, PMID9933142, PMID9459568, PMID12970106	IUPHAR
Ki	3.2 nM	PMID11104741	PDSP,BindingDB
Ki	10.0 nM	PMID27864071	ChEMBL
Ki	10.0 nM	PMID27864071	BindingDB
Ki	10.5 nM	PMID9459568	PDSP,BindingDB
Ki	12.02 nM	PMID11882920	BindingDB
Ki	12.0226 nM	PMID11882920	PDSP
Ki	19.9 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP
Ki	24.0 nM	PMID20022752, PMID17315987	BindingDB,ChEMBL
Ki	28.7 nM	PMID8632342	PDSP,BindingDB
Ki	28.8 nM	PMID9459568	PDSP,BindingDB
Ki	31.62 nM	PMID7582481	PDSP,BindingDB
Ki	32.0 nM	PMID16257207, PMID15081042	PDSP,BindingDB,ChEMBL
Ki	37.15 nM	PMID9225287	PDSP,BindingDB
Ki	40.0 nM	PMID14709324	PDSP,BindingDB
Ki	40.738 nM	PMID15322733	PDSP
Ki	40.74 nM	PMID15322733	BindingDB
Ki	63.0957 nM	PMID10498829	PDSP
Ki	63.1 nM	PMID10498829	BindingDB
Relative efficacy	33.0 %	PMID15081042	ChEMBL

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