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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

GPCR

NameB1 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB1
Synonymkinin B1 receptor
bradykinin receptor
BKR1
BK-1 receptor
B1R
[ Show all ]
DiseaseDiabetic macular edema
Rheumatoid arthritis
Pain
Osteoarthritis
Length353
Amino acid sequenceMASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
UniProtP46663
Protein Data BankN/A
GPCR-HGmod modelP46663
3D structure modelThis predicted structure model is from GPCR-EXP P46663.
BioLiPN/A
Therapeutic Target DatabaseT58589
ChEMBLCHEMBL4308
IUPHAR41
DrugBankBE0005831

Ligand

NameCHEMBL232750
Molecular formulaC21H17Cl2F4N3O4
IUPAC namemethyl 2,4-dichloro-6-[5-fluoro-6-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]pyridin-3-yl]benzoate
Molecular weight522.278
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP4.0
SynonymsSCHEMBL5354696
AIWPMGMGPHDOPW-SECBINFHSA-N
BDBM50212101
methyl - 2,4dichloro-6-(5-fluoro-6-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}pyridin-3-yl)benzoate
methyl 2,4-dichloro-6-(5-fluoro-6-((R)-1-(1-(2,2,2-trifluoroacetamido)cyclopropanecarboxamido)ethyl)pyridin-3-yl)benzoate
[ Show all ]
Inchi KeyAIWPMGMGPHDOPW-SECBINFHSA-N
Inchi IDInChI=1S/C21H17Cl2F4N3O4/c1-9(29-18(32)20(3-4-20)30-19(33)21(25,26)27)16-14(24)5-10(8-28-16)12-6-11(22)7-13(23)15(12)17(31)34-2/h5-9H,3-4H2,1-2H3,(H,29,32)(H,30,33)/t9-/m1/s1
PubChem CID44432220
ChEMBLCHEMBL232750
IUPHARN/A
BindingDB50212101
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki2.6 nMPMID17482459BindingDB,ChEMBL
Occ90210.0 nMPMID17482459ChEMBL

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