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 ●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
SpeciesMacaca fascicularis (Crab-eating macaque)
GeneBDKRB1
SynonymB1R
BK-1 receptor
DiseaseN/A for non-human GPCRs
Length352
Amino acid sequenceMASWPPLQLQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICSFGLLGNLFVLLVFLLPRRRLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGIIKANLFISIFLVVAISQDRYCVLVHPMASRRRQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILAFLLPLAAIIFFNYHILASLRGREEVSRTRCGGSKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFLAFTNSSLNPVIYVFAGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
UniProtQ3BCU0
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5155
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL490626
Molecular formulaC28H36N6O2
IUPAC name1-benzyl-N-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazole-2-carboxamide
Molecular weight488.636
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP2.5
SynonymsBDBM50264445
1-benzyl-N-(3-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)-3-oxopropyl)-1H-benzo[d]imidazole-2-carboxamide
Inchi KeyCCDPIPBMPBOSKQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H36N6O2/c1-31-15-12-23(13-16-31)32-17-19-33(20-18-32)26(35)11-14-29-28(36)27-30-24-9-5-6-10-25(24)34(27)21-22-7-3-2-4-8-22/h2-10,23H,11-21H2,1H3,(H,29,36)
PubChem CID24946267
ChEMBLCHEMBL490626
IUPHARN/A
BindingDB50264445
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50601.0 nMPMID18752949BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417