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GPCR

NameC-C chemokine receptor type 1
SpeciesHomo sapiens (Human)
GeneCCR1
Synonymmacrophage inflammatory protein-1 alpha receptor
MIP-1alpha-R
MIP-1alpha/RANTES
MIP-1alphaR
MIP1aR
[ Show all ]
DiseaseAutoimmune diabetes
Rheumatoid arthritis
Chronic obstructive pulmonary disease
Length355
Amino acid sequenceMETPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRVAVHLVKWLPFLSVDRLERVSSTSPSTGEHELSAGF
UniProtP32246
Protein Data BankN/A
GPCR-HGmod modelP32246
3D structure modelThis predicted structure model is from GPCR-EXP P32246.
BioLiPN/A
Therapeutic Target DatabaseT16016
ChEMBLCHEMBL2413
IUPHAR58
DrugBankN/A

Ligand

NameUNII-AKQ3X6FEH0
Molecular formulaC23H36ClN3O4
IUPAC name1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
Molecular weight454.008
Hydrogen bond acceptor4
Hydrogen bond donor4
XlogP2.8
SynonymsCHEMBL3334824
Urea, N-((1R)-1-(((4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethyl-1-piperidinyl)carbonyl)-2-methylpropyl)-N'-(2-hydroxy-2-methylpropyl)-
BMS-817399
SCHEMBL1604247
AKQ3X6FEH0
[ Show all ]
Inchi KeyGTDPZONCGOCXOD-JPYJTQIMSA-N
Inchi IDInChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
PubChem CID44537841
ChEMBLCHEMBL3334824
IUPHARN/A
BindingDB50056504
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501.0 nMPMID25101488ChEMBL
IC501.0 nMPMID25101488BindingDB
IC503.2 nMPMID25101488BindingDB,ChEMBL
IC503.3 nMPMID25101488BindingDB,ChEMBL
IC504.2 nMPMID25101488BindingDB,ChEMBL
IC505.5 nMPMID25101488BindingDB,ChEMBL
IC506.0 nMPMID25101488ChEMBL
IC506.0 nMPMID25101488BindingDB
IC507.5 nMPMID25101488BindingDB,ChEMBL
IC509.3 nMPMID25101488BindingDB,ChEMBL
IC5014.0 nMPMID25101488BindingDB
IC5014.3 nMPMID25101488ChEMBL
IC5016.0 nMPMID25101488BindingDB
IC5016.2 nMPMID25101488ChEMBL
IC5025.0 nMPMID25101488BindingDB,ChEMBL
IC5042.0 nMPMID25101488BindingDB,ChEMBL

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