Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

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

You can:

GPCR

NameAlpha-1B adrenergic receptor
SpeciesRattus norvegicus (Rat)
GeneAdra1b
Synonymalpha1B-adrenoceptor
alpha1B-adrenergic receptor
alpha 1B-adrenoreceptor
alpha 1B-adrenoceptor
Alpha-1B adrenoceptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length515
Amino acid sequenceMNPDLDTGHNTSAPAHWGELKDDNFTGPNQTSSNSTLPQLDVTRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAIADLLLSFTVLPFSATLEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFMRILGCQCRGGRRRRRRRRLGACAYTYRPWTRGGSLERSQSRKDSLDDSGSCMSGTQRTLPSASPSPGYLGRGTQPPVELCAFPEWKPGALLSLPEPPGRRGRLDSGPLFTFKLLGDPESPGTEGDTSNGGCDTTTDLANGQPGFKSNMPLAPGHF
UniProtP15823
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL315
IUPHAR23
DrugBankN/A

Ligand

NameCHEMBL25098
Molecular formulaC33H37N3O4
IUPAC name3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide
Molecular weight539.676
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.6
SynonymsSCHEMBL8877390
BDBM50057456
3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid {3-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-propyl}-amide
Inchi KeyAJGRLCBBNXKRHK-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H37N3O4/c1-23(2)39-29-16-8-7-15-28(29)36-21-19-35(20-22-36)18-10-17-34-33(38)27-14-9-13-26-30(37)24(3)31(40-32(26)27)25-11-5-4-6-12-25/h4-9,11-16,23H,10,17-22H2,1-3H3,(H,34,38)
PubChem CID19972363
ChEMBLCHEMBL25098
IUPHARN/A
BindingDB50057456
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
IC50108.0 nMPMID9135028BindingDB,ChEMBL

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