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 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(1A) dopamine receptor
SpeciesSus scrofa (Pig)
GeneDRD1
SynonymDopamine D1 receptor
DiseaseN/A for non-human GPCRs
Length446
Amino acid sequenceMRTLNTSTMDGTGLVVERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPFGSFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFRYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTSPSDGNVTSLGKTTHNCDSSLSRTYAISSSLISFYIPVAIMIVTYTRIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPAECSQPESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFILNCMVPFCGSGETKPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFRKAFSTLLGCYRLCPTSTNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIASPLEKLSPALSVILDYDTDVSLEKIQPITQNGQHPT
UniProtP50130
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5067
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL1928126
Molecular formulaC54H76N6O9
IUPAC nameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[2-[2-[2-[2-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzamide
Molecular weight953.235
Hydrogen bond acceptor13
Hydrogen bond donor2
XlogP5.7
SynonymsBDBM50359742
Inchi KeyBYUVKVSQQDHYKB-UHFFFAOYSA-N
Inchi IDInChI=1S/C54H76N6O9/c1-63-51-13-5-3-11-49(51)59-31-27-57(28-32-59)25-9-7-23-55-53(61)47-19-15-45(16-20-47)43-68-41-39-66-37-35-65-36-38-67-40-42-69-44-46-17-21-48(22-18-46)54(62)56-24-8-10-26-58-29-33-60(34-30-58)50-12-4-6-14-52(50)64-2/h3-6,11-22H,7-10,23-44H2,1-2H3,(H,55,61)(H,56,62)
PubChem CID57390118
ChEMBLCHEMBL1928126
IUPHARN/A
BindingDB50359742
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki540.0 nMPMID22100258BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417