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GPCR

NameNeuromedin-B receptor
SpeciesRattus norvegicus (Rat)
GeneNmbr
SynonymBB1
BB1 receptor
neuromedin B receptor
neuromedin-B-preferring bombesin receptor
NMB-R
DiseaseN/A for non-human GPCRs
Length390
Amino acid sequenceMPPRSLPNLSLPTEASESELEPEVWENDFLPDSDGTTAELVIRCVIPSLYLIIISVGLLGNIMLVKIFLTNSTMRSVPNIFISNLAAGDLLLLLTCVPVDASRYFFDEWVFGKLGCKLIPAIQLTSVGVSVFTLTALSADRYRAIVNPMDMQTSGVVLWTSLKAVGIWVVSVLLAVPEAVFSEVARIGSSDNSSFTACIPYPQTDELHPKIHSVLIFLVYFLIPLVIISIYYYHIAKTLIRSAHNLPGEYNEHTKKQMETRKRLAKIVLVFVGCFVFCWFPNHILYLYRSFNYKEIDPSLGHMIVTLVARVLSFSNSCVNPFALYLLSESFRKHFNSQLCCGQKSYPERSTSYLLSSSAVRMTSLKSNAKNVVTNSVLLNGHSTKQEIAL
UniProtP24053
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4440
IUPHAR38
DrugBankN/A

Ligand

NameCID 101690278
Molecular formulaC74H112N22O18S
IUPAC name(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-1-[2-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[2-hydroxy-2-[(2R)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-4-methylsulfanylbutan-2-yl]imino-4-methylpentan-2-yl]imino-3-phenylpropan-2-yl]iminoethyl]imino-3-methylbutan-2-yl]iminopropan-2-yl]imino-3-(1H-indol-3-yl)propan-2-yl]imino-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxypentan-2-yl]-2-[[hydroxy-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene]amino]pentanediimidic acid
Molecular weight1629.91
Hydrogen bond acceptor38
Hydrogen bond donor26
XlogP7.5
SynonymsN/A
Inchi KeyNXZVGUQLNAVPLJ-VKXSZNMLSA-N
Inchi IDInChI=1S/C74H112N22O18S/c1-37(2)29-50(93-65(106)46(19-14-27-81-74(79)80)90-67(108)48(20-23-55(75)97)91-66(107)47-22-25-58(100)86-47)64(105)83-35-59(101)88-54(33-57(77)99)72(113)92-49(21-24-56(76)98)68(109)95-53(32-42-34-82-44-18-13-12-17-43(42)44)69(110)85-40(7)63(104)96-61(39(5)6)73(114)84-36-60(102)87-52(31-41-15-10-9-11-16-41)71(112)94-51(30-38(3)4)70(111)89-45(62(78)103)26-28-115-8/h9-13,15-18,34,37-40,45-54,61,82H,14,19-33,35-36H2,1-8H3,(H2,75,97)(H2,76,98)(H2,77,99)(H2,78,103)(H,83,105)(H,84,114)(H,85,110)(H,86,100)(H,87,102)(H,88,101)(H,89,111)(H,90,108)(H,91,107)(H,92,113)(H,93,106)(H,94,112)(H,95,109)(H,96,104)(H4,79,80,81)/t40-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,61-/m0/s1
PubChem CID101690278
ChEMBLN/A
IUPHARN/A
BindingDB85503
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki1900.0 nMPMID10353842BindingDB

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