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

NameC-C chemokine receptor type 1
SpeciesMus musculus (Mouse)
GeneCcr1
SynonymMIP1aR
MIP-1alphaR
MIP-1alpha/RANTES
MIP-1alpha-R
macrophage inflammatory protein-1 alpha receptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length355
Amino acid sequenceMEISDFTEAYPTTTEFDYGDSTPCQKTAVRAFGAGLLPPLYSLVFIIGVVGNVLVILVLMQHRRLQSMTSIYLFNLAVSDLVFLFTLPFWIDYKLKDDWIFGDAMCKLLSGFYYLGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGIITSIITWALAILASMPALYFFKAQWEFTHRTCSPHFPYKSLKQWKRFQALKLNLLGLILPLLVMIICYAGIIRILLRRPSEKKVKAVRLIFAITLLFFLLWTPYNLSVFVSAFQDVLFTNQCEQSKQLDLAMQVTEVIAYTHCCVNPIIYVFVGERFWKYLRQLFQRHVAIPLAKWLPFLSVDQLERTSSISPSTGEHELSAGF
UniProtP51675
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3872
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL200242
Molecular formulaC26H30ClFN4O2
IUPAC nameN-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-2-(dimethylamino)acetamide
Molecular weight485.0
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.7
SynonymsPANTVKZNEGNKCZ-WUXMJOGZSA-N
SCHEMBL5280032
BDBM50174710
N-(2-(3-(3-(4-fluorobenzyl)-3,8-diaza-bicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)-2-(dimethylamino)acetamide
(E)-N-(5-Chloro-2-{3-[3-(4-fluorobenzyl)-3,8-diazabicyclo[3.2.1]oct-8-yl]-3-oxopropenyl}-phenyl)-2-dimethylaminoacetamide
[ Show all ]
Inchi KeyPANTVKZNEGNKCZ-WUXMJOGZSA-N
Inchi IDInChI=1S/C26H30ClFN4O2/c1-30(2)17-25(33)29-24-13-20(27)7-5-19(24)6-12-26(34)32-22-10-11-23(32)16-31(15-22)14-18-3-8-21(28)9-4-18/h3-9,12-13,22-23H,10-11,14-17H2,1-2H3,(H,29,33)/b12-6+
PubChem CID11554849
ChEMBLCHEMBL200242
IUPHARN/A
BindingDB50174710
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5040.0 nMPMID16198561BindingDB,ChEMBL

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