Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe 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 SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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:

Ligand

NameCHEMBL1202002
Molecular formulaC86H94N16O24
IUPAC name11-[2-[6-[8-[6-[bis[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl-methylamino]octyl-methylamino]hexyl-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;oxalic acid
Molecular weight1735.79
Hydrogen bond acceptor32
Hydrogen bond donor12
XlogPNone
SynonymsN/A
Inchi KeyDGKVKPVCTNHARG-UHFFFAOYSA-N
Inchi IDInChI=1S/C78H86N16O8.4C2H2O4/c1-87(47-21-7-9-23-49-89(51-67(95)91-63-37-15-11-33-59(63)83-75(99)55-29-25-41-79-71(55)91)52-68(96)92-64-38-16-12-34-60(64)84-76(100)56-30-26-42-80-72(56)92)45-19-5-3-4-6-20-46-88(2)48-22-8-10-24-50-90(53-69(97)93-65-39-17-13-35-61(65)85-77(101)57-31-27-43-81-73(57)93)54-70(98)94-66-40-18-14-36-62(66)86-78(102)58-32-28-44-82-74(58)94;4*3-1(4)2(5)6/h11-18,25-44H,3-10,19-24,45-54H2,1-2H3,(H,83,99)(H,84,100)(H,85,101)(H,86,102);4*(H,3,4)(H,5,6)
PubChem CID49859837
ChEMBLCHEMBL1202002
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
59352Muscarinic acetylcholine receptor M1P08482Chrm1Rattus norvegicus (Rat)460
59350Muscarinic acetylcholine receptor M2P08172CHRM2Homo sapiens (Human)466
59351Muscarinic acetylcholine receptor M2P10980Chrm2Rattus norvegicus (Rat)466
59354Muscarinic acetylcholine receptor M3P08483Chrm3Rattus norvegicus (Rat)589
59353Muscarinic acetylcholine receptor M4P08485Chrm4Rattus norvegicus (Rat)478

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