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

NameB1 bradykinin receptor
SpeciesOryctolagus cuniculus (Rabbit)
GeneBDKRB1
SynonymB1R
BK-1 receptor
DiseaseN/A for non-human GPCRs
Length352
Amino acid sequenceMASQGPLELQPSNQSQLAPPNATSCSGAPDAWDLLHRLLPTFIIAIFTLGLLGNSFVLSVFLLARRRLSVAEIYLANLAASDLVFVLGLPFWAENVRNQFDWPFGAALCRIVNGVIKANLFISIFLVVAISQDRYSVLVHPMASRRGRRRRQAQATCALIWLAGGLLSTPTFVLRSVRAVPELNVSACILLLPHEAWHWLRMVELNLLGFLLPLAAILFFNCHILASLRRRGERVPSRCGGPRDSKSTALILTLVASFLVCWAPYHFFAFLECLWQVHAIGGCFWEEFTDLGLQLSNFSAFVNSCLNPVIYVFVGRLFRTKVWELCQQCSPRSLAPVSSSRRKEMLWGFWRN
UniProtP48748
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4087
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL1934265
Molecular formulaC33H34N2O3
IUPAC name4-(5-methyl-4-oxochromen-3-yl)-N-[(1S)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
Molecular weight506.646
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP5.8
SynonymsBDBM50360417
Inchi KeyVQEYUCNVVZABSK-LJAQVGFWSA-N
Inchi IDInChI=1S/C33H34N2O3/c1-22-7-5-10-30-31(22)32(36)28(21-38-30)24-12-14-25(15-13-24)33(37)34-29-9-6-8-26-19-23(11-16-27(26)29)20-35-17-3-2-4-18-35/h5,7,10-16,19,21,29H,2-4,6,8-9,17-18,20H2,1H3,(H,34,37)/t29-/m0/s1
PubChem CID57399671
ChEMBLCHEMBL1934265
IUPHARN/A
BindingDB50360417
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50139.0 nMPMID22088753BindingDB,ChEMBL

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