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:

Ligand

NameBombesin, SAP
Molecular formulaC74H108N24O19S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight1669.89
Hydrogen bond acceptor22
Hydrogen bond donor23
XlogP-5.6
SynonymsCAS_31362-50-2
BDBM85478
Inchi KeyUUBUCYOBTKDPJG-XYGXGXKZSA-N
Inchi IDInChI=1S/C74H108N24O19S/c1-37(2)26-49(94-72(116)54(35-99)97-66(110)48(18-21-56(76)101)92-64(108)46-19-22-58(103)87-46)63(107)84-33-59(104)89-53(30-57(77)102)71(115)93-47(17-20-55(75)100)65(109)96-51(28-40-31-83-43-15-10-9-14-42(40)43)69(113)91-45(16-11-24-82-74(79)80)67(111)98-61(38(3)4)73(117)85-34-60(105)88-52(29-41-32-81-36-86-41)70(114)95-50(27-39-12-7-6-8-13-39)68(112)90-44(62(78)106)23-25-118-5/h6-10,12-15,31-32,36-38,44-54,61,83,99H,11,16-30,33-35H2,1-5H3,(H2,75,100)(H2,76,101)(H2,77,102)(H2,78,106)(H,81,86)(H,84,107)(H,85,117)(H,87,103)(H,88,105)(H,89,104)(H,90,112)(H,91,113)(H,92,108)(H,93,115)(H,94,116)(H,95,114)(H,96,109)(H,97,110)(H,98,111)(H4,79,80,82)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
PubChem CID91898964
ChEMBLN/A
IUPHARN/A
BindingDB85478
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.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
345650Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
345651Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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