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GLASS

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GPCR

Name	Cysteinyl leukotriene receptor 1
Species	Homo sapiens (Human)
Gene	CYSLTR1
Synonym	LTD4 receptor LTD4 leukotriene D4 receptor HMTMF81 HG55 G-protein coupled receptor HG55 CysLT1 receptor Cysteinyl leukotriene D4 receptor CysLTR1 CYSLT1R [ Show all ]
Disease	N/A
Length	337
Amino acid sequence	MDETGNLTVSSATCHDTIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLIKTYHKKSAFQVYMINLAVADLLCVCTLPLRVVYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCIAIVFPVQNINLVTQKKARFVCVGIWIFVILTSSPFLMAKPQKDEKNNTKCFEPPQDNQTKNHVLVLHYVSLFVGFIIPFVIIIVCYTMIILTLLKKSMKKNLSSHKKAIGMIMVVTAAFLVSFMPYHIQRTIHLHFLHNETKPCDSVLRMQKSVVITLSLAASNCCFDPLLYFFSGGNFRKRLSTFRKHSLSSVTYVPRKKASLPEKGEEICKV
UniProt	Q9Y271
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y271
3D structure model	This predicted structure model is from GPCR-EXP Q9Y271.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1798
IUPHAR	269
DrugBank	BE0000705

Ligand

Name	Cinalukast
Molecular formula	C23H28N2O3S
IUPAC name	4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
Molecular weight	412.548
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.6
Synonyms	(E)-4-[[3-[2-(4-cyclobutyl-2-thiazolyl)-ethenyl]phenyl]amino]-2,2-diethyl-4-oxobutanoic acid 5E1O433QAI CAS-128312-51-6 Cinalukast, ~98% (HPLC) DTXSID1045742 NCGC00092300-01 SMR002543511 3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid B6930 MFCD00864778 Ro-24-5913 UNII-5E1O433QAI 4-[[3-[(1E)-2-(4-Cyclobutyl-2-thiazolyl)ethenyl]phenyl]amino]-2,2-diethyl-4-oxobutanoic acid Butanoic acid, 4-((3-(2-(4-cyclobutyl-2-thiazolyl)ethenyl)phenyl)amino)-2,2-diethyl-4-oxo-, (E)- Cinalukast (USAN/INN) DSSTox_GSID_45742 N-{3-[(E)-2-(4-Cyclobutyl-thiazol-2-yl)-vinyl]-phenyl}-2,2-diethyl-succinamic acid SCHEMBL37964 128312-51-6 AC1O5L5Y CHEBI:126598 D02846 J-005592 NCGC00092300-02 Tox21_111191 4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid BDBM50064086 CHEMBL283754 DB00587 MLS003899216 Ro-245913 ZINC3803377 (E)-4-[[3-(2-(4-Cyclobutyl-2-thiazolyl)ethenyl)phenyl]amino]-2,2-diethyl-4-oxobutanoic acid BZMKNPGKXJAIDV-VAWYXSNFSA-N Cinalukast [USAN:INN] DSSTox_RID_81087 N-{3-[2-(4-Cyclobutyl-thiazol-2-yl)-vinyl]-phenyl}-2,2-diethyl-succinamic acid(Ro 24-5913) SCHEMBL37965 3'-((E)-2-(4-Cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid AKOS024456917 CHEBI:93279 D06PEB L000942 Ro 24-5913 Tox21_111191_1 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid BRD-K72816382-001-01-3 DSSTox_CID_25742 MolPort-003-666-874 RT-012024 [ Show all ]
Inchi Key	BZMKNPGKXJAIDV-VAWYXSNFSA-N
Inchi ID	InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
PubChem CID	6436135
ChEMBL	CHEMBL283754
IUPHAR	N/A
BindingDB	50064086
DrugBank	DB00587
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank

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