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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Gastrin/cholecystokinin type B receptor
Species	Mus musculus (Mouse)
Gene	Cckbr
Synonym	CHOLREC Cholecystokinin-2 receptor CCK2-R CCK2 receptor CCK-BR CCK-B/gastrin receptor CCK-B receptor gastrin/cholecystokinin type B receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	453
Amino acid sequence	MDLLKLNRSLQGPGPGSGSSLCRPGVSLLNSSSAGNLSCETPRIRGTGTRELELTIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLNLAAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTVVQPVGPRILQCMHLWPSERVQQMWSVLLLILLFFIPGVVMAVAYGLISRELYLGLRFDGDNDSETQSRVRNQGGLPGGAAAPGPVHQNGGCRHVTSLTGEDSDGCYVQLPRSRLEMTTLTTPTTGPGPGPRPNQAKLLAKKRVVRMLLVIVLLFFVCWLPVYSANTWRAFDGPGARRALAGAPISFIHLLSYTSACANPLVYCFMHRRFRQACLDTCARCCPRPPRARPRPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProt	P56481
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2854
IUPHAR	77
DrugBank	N/A

Ligand

Name	118101-09-0
Molecular formula	C24H22N4O2
IUPAC name	1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Molecular weight	398.466
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.8
Synonyms	CTK8E7435 L365260 S-L-365,260 B7181 KS-0000181W N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea Urea, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-, (R)- CHEBI:79548 L-365,260 PDSP2_000907 AC1NSK78 J-003705 MolPort-001-729-072 SCHEMBL5931098 (R)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-urea BDBM81962 L 365,260 NCGC00371056-01 ZINC3797417 370JHF4586 L-365260 RT-013478 AKOS024457284 KDFQABSFVYLGPM-QFIPXVFZSA-N N-((3R)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)urea UNII-370JHF4586 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea C15026 L 365260 PDSP1_000921 [ Show all ]
Inchi Key	KDFQABSFVYLGPM-QFIPXVFZSA-N
Inchi ID	InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
PubChem CID	5311201
ChEMBL	CHEMBL9387
IUPHAR	N/A
BindingDB	81962
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.0 nM	PMID11000005	BindingDB,ChEMBL
IC50	5.1 nM	PMID1671419, PMID1635058, PMID7684452	BindingDB,ChEMBL
IC50	7.3 nM	PMID2016728	ChEMBL
IC50	8.5 nM	PMID9544204, Bioorg. Med. Chem. Lett., (1997) 7:7:805	ChEMBL
IC50	29.0 nM	Bioorg. Med. Chem. Lett., (1996) 6:13:1421, Bioorg. Med. Chem. Lett., (1996) 6:13:1427	ChEMBL
Ki	3.715 nM	PMID7966125	ChEMBL
Ki	3.981 nM	PMID11000006	ChEMBL

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