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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

NameRelaxin receptor 1
SpeciesHomo sapiens (Human)
GeneRXFP1
SynonymRelaxin family peptide receptor 1
RX1
relaxin/insulin like family peptide receptor 1
relaxin receptor 1
RXFPR1
[ Show all ]
DiseaseAcute heart failure
Length757
Amino acid sequenceMTSGSVFFYILIFGKYFSHGGGQDVKCSLGYFPCGNITKCLPQLLHCNGVDDCGNQADEDNCGDNNGWSLQFDKYFASYYKMTSQYPFEAETPECLVGSVPVQCLCQGLELDCDETNLRAVPSVSSNVTAMSLQWNLIRKLPPDCFKNYHDLQKLYLQNNKITSISIYAFRGLNSLTKLYLSHNRITFLKPGVFEDLHRLEWLIIEDNHLSRISPPTFYGLNSLILLVLMNNVLTRLPDKPLCQHMPRLHWLDLEGNHIHNLRNLTFISCSNLTVLVMRKNKINHLNENTFAPLQKLDELDLGSNKIENLPPLIFKDLKELSQLNLSYNPIQKIQANQFDYLVKLKSLSLEGIEISNIQQRMFRPLMNLSHIYFKKFQYCGYAPHVRSCKPNTDGISSLENLLASIIQRVFVWVVSAVTCFGNIFVICMRPYIRSENKLYAMSIISLCCADCLMGIYLFVIGGFDLKFRGEYNKHAQLWMESTHCQLVGSLAILSTEVSVLLLTFLTLEKYICIVYPFRCVRPGKCRTITVLILIWITGFIVAFIPLSNKEFFKNYYGTNGVCFPLHSEDTESIGAQIYSVAIFLGINLAAFIIIVFSYGSMFYSVHQSAITATEIRNQVKKEMILAKRFFFIVFTDALCWIPIFVVKFLSLLQVEIPGTITSWVVIFILPINSALNPILYTLTTRPFKEMIHRFWYNYRQRKSMDSKGQKTYAPSFIWVEMWPLQEMPPELMKPDLFTYPCEMSLISQSTRLNSYS
UniProtQ9HBX9
Protein Data Bank2jm4
GPCR-HGmod modelN/A
3D structure modelThis structure is from PDB ID 2jm4.
BioLiPBL0101296
Therapeutic Target DatabaseT73696
ChEMBLCHEMBL1293316
IUPHAR351
DrugBankN/A

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
SynonymsMolPort-007-951-215
ZINC9503542
MCULE-5349668835
AKOS002120968
N-cyclohexyl-5-[(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
[ 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
Potency15848.9 nMPubChem BioAssay data setChEMBL
Potency19484.6 nMPubChem BioAssay data setChEMBL
Potency38876.9 nMPubChem BioAssay data setChEMBL

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