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

NameD(2) dopamine receptor
SpeciesBos taurus (Bovine)
GeneDRD2
SynonymDopamine D2 receptor
DiseaseN/A for non-human GPCRs
Length444
Amino acid sequenceMDPLNLSWYDDDPESRNWSRPFNGSEGKADRPPYNYYAMLLTLLIFVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPMLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRANLKAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKTVNPKIAKIFEIQSMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
UniProtP20288
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3998
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL332740
Molecular formulaC15H24N4O4
IUPAC name(2S)-2-[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-amino-2-oxoethyl)-4-methylpentanamide
Molecular weight324.381
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP-0.4
Synonyms(S)-2-((S)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-pentanoic acid carbamoylmethyl-amide
BDBM50060600
(S)-2-[[(8aS)-Octahydro-1,4-dioxopyrrolo[1,2-a]pyrazin]-2-yl]-4-methyl-N-(2-amino-2-oxoethyl)pentanamide
Inchi KeyDNVVWPSQSKLWQF-QWRGUYRKSA-N
Inchi IDInChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1
PubChem CID10663749
ChEMBLCHEMBL332740
IUPHARN/A
BindingDB50060600
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki0.068 nMPMID9357526ChEMBL
Ki0.068 nMPMID9357526BindingDB
Ki0.08 nMPMID9357526BindingDB
Ki0.08 nMPMID9357526ChEMBL
Ki0.12 nMPMID9357526ChEMBL
Ki0.12 nMPMID9357526BindingDB
Ki91.0 nMPMID9357526BindingDB,ChEMBL
Ki104.0 nMPMID9357526BindingDB,ChEMBL
Ki120.0 nMPMID9357526BindingDB,ChEMBL
Ki172.0 nMPMID9357526BindingDB,ChEMBL
Ratio0.257 -PMID9357526ChEMBL
Ratio1.35 -PMID9357526ChEMBL
Ratio1.47 -PMID9357526ChEMBL
Ratio1.97 -PMID9357526ChEMBL
RH18.75 %PMID9357526ChEMBL
RH56.25 %PMID9357526ChEMBL
RH59.25 %PMID9357526ChEMBL
RH63.75 %PMID9357526ChEMBL
RL36.25 %PMID9357526ChEMBL
RL40.75 %PMID9357526ChEMBL
RL43.75 %PMID9357526ChEMBL
RL81.25 %PMID9357526ChEMBL

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