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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameVasopressin V1b receptor
SpeciesHomo sapiens (Human)
GeneAVPR1B
SynonymAVPR3
Vasopressin V3 receptor
vasopressin V1b receptor
V3/V1b pituitary vasopressin receptor
V3
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DiseaseAnxiety disorder
Major depressive disorder; Anxiety
Major depressive disorder
Length424
Amino acid sequenceMDSGPLWDANPTPRGTLSAPNATTPWLGRDEELAKVEIGVLATVLVLATGGNLAVLLTLGQLGRKRSRMHLFVLHLALTDLAVALFQVLPQLLWDITYRFQGPDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLQQPGQSTYLLIAAPWLLAAIFSLPQVFIFSLREVIQGSGVLDCWADFGFPWGPRAYLTWTTLAIFVLPVTMLTACYSLICHEICKNLKVKTQAWRVGGGGWRTWDRPSPSTLAATTRGLPSRVSSINTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDKNAPDEDSTNVAFTISMLLGNLNSCCNPWIYMGFNSHLLPRPLRHLACCGGPQPRMRRRLSDGSLSSRHTTLLTRSSCPATLSLSLSLTLSGRPRPEESPRDLELADGEGTAETIIF
UniProtP47901
Protein Data BankN/A
GPCR-HGmod modelP47901
3D structure modelThis predicted structure model is from GPCR-EXP P47901.
BioLiPN/A
Therapeutic Target DatabaseT59881
ChEMBLCHEMBL1921
IUPHAR367
DrugBankBE0000773

Ligand

NameMLS001030387
Molecular formulaC21H23N3O5S
IUPAC nameN-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
Molecular weight429.491
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.4
SynonymsZINC9503542
MCULE-5349668835
AKOS002120968
N-cyclohexyl-5-[(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CHEMBL1477514
[ Show all ]
Inchi KeyBMDFDMUDFBRYBQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23N3O5S/c1-29-17-10-9-14(12-18(17)30(27,28)23-15-6-3-2-4-7-15)13-24-20(25)16-8-5-11-22-19(16)21(24)26/h5,8-12,15,23H,2-4,6-7,13H2,1H3
PubChem CID20970002
ChEMBLCHEMBL1477514
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Potency34649.1 nMPubChem BioAssay data setChEMBL

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