Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

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

You can:

GPCR

NameB2 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB2
SynonymB2R
B2BRA
BK-2 receptor
B2BKR
B2 receptor
[ Show all ]
DiseaseUnspecified
Cancer
Hereditary angioedema
Inflammatory disease
Osteoarthritis
[ Show all ]
Length391
Amino acid sequenceMFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
UniProtP30411
Protein Data BankN/A
GPCR-HGmod modelP30411
3D structure modelThis predicted structure model is from GPCR-EXP P30411.
BioLiPN/A
Therapeutic Target DatabaseT23714
ChEMBLCHEMBL3157
IUPHAR42
DrugBankBE0003513

Ligand

NameCHEMBL2372168
Molecular formulaC50H72N18O11
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-azidophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1101.24
Hydrogen bond acceptor16
Hydrogen bond donor12
XlogP-3.8
SynonymsN/A
Inchi KeyAWFNPGNZBKORSG-FDISYFBBSA-N
Inchi IDInChI=1S/C50H72N18O11/c51-32(11-4-20-57-49(52)53)45(75)68-24-8-15-39(68)47(77)67-23-6-13-37(67)43(73)59-27-40(70)60-34(25-29-9-2-1-3-10-29)41(71)63-36(28-69)46(76)66-22-7-14-38(66)44(74)62-35(26-30-16-18-31(19-17-30)64-65-56)42(72)61-33(48(78)79)12-5-21-58-50(54)55/h1-3,9-10,16-19,32-39,69H,4-8,11-15,20-28,51H2,(H,59,73)(H,60,70)(H,61,72)(H,62,74)(H,63,71)(H,78,79)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID73345647
ChEMBLCHEMBL2372168
IUPHARN/A
BindingDBN/A
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.

Experimental Data

ParameterValueReferenceDatabase source
ED507.0 nMPMID6118437ChEMBL
pD8.15 MPMID6118437ChEMBL
Relative affinity23.0 %PMID6118437ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218