Zhang Lab

University of Michigan

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL30195
Molecular formula	C40H44N6O4
IUPAC name	2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
Molecular weight	672.83
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	5.8
Synonyms	2-[2-Oxo-5-phenyl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-N-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-acetamide BDBM50287249
Inchi Key	TWFDBVKIWAXYPQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C40H44N6O4/c1-29-13-10-17-32(25-29)42-40(49)44-38-39(48)46(35-20-7-6-19-34(35)37(43-38)31-15-4-2-5-16-31)28-36(47)41-21-12-24-50-33-18-11-14-30(26-33)27-45-22-8-3-9-23-45/h2,4-7,10-11,13-20,25-26,38H,3,8-9,12,21-24,27-28H2,1H3,(H,41,47)(H2,42,44,49)
PubChem CID	44280117
ChEMBL	CHEMBL30195
IUPHAR	N/A
BindingDB	50287249
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
329002	Cholecystokinin receptor type A	O08786	Cckar	Mus musculus (Mouse)	436
329000	Gastrin/cholecystokinin type B receptor	P32239	CCKBR	Homo sapiens (Human)	447
329001	Gastrin/cholecystokinin type B receptor	P56481	Cckbr	Mus musculus (Mouse)	453
329003	Histamine H2 receptor	P25102	Hrh2	Rattus norvegicus (Rat)	358

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