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GLASS

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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	danazol
Molecular formula	C22H27NO2
IUPAC name	(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
Molecular weight	337.463
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.8
Synonyms	230D885 NSC270916 anatrol Prestwick2_000105 BRD-K48970916-001-03-0 SMR000058321 CHEMBL1479 Tox21_301940 WIN-17757 Danazolum [INN-Latin] Danzol ethynyl(dimethyl)[?]ol 1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol HY-B1029 17a-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol NC00557 NCGC00179665-02 AC1Q282K Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol,} (17.alpha.)- AS-13035 ratiopharm Brand of Danazol CAS-17230-88-5 SR-01000760722-2 Cyclomen W-107864 Danazol [USAN:BAN:INN:JAN] [1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol Danogen DSSTox_CID_2880 (17a)-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol HMS2090A22 17-alpha-Pregn-4-en-20-yno(2,3-d)isoxazol-17-ol LS-118524 17\|A-hydroxy-2,4,17\|A-pregnadien-20-yno[2,3-D]isoxazole 1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazole- pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol deriv. Norciden Alphapharm Brand of Danazol Prestwick0_000105 Bonzol Sanofi Winthrop Brand of Danazol CHEBI:4315 Tox21_112114 Danatrol WIN 17757 Danazole Danoval DTXSID2022880 (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol HMS3259M10 17230-88-5 MLS001306473 NCGC00164400-01 AC-6836 Optina Antigen Brand of Danazol Prestwick3_000105 BSPBio_000090 SPBio_002029 Chronogyn UNII-N29QWW3BUO Danazol (JAN/USP/INN) Winobanin Danocrine GTPL6942 17 alpha-pregna-2,4-dien-20-yno[2,3-D] isoxazol-17 beta-ol Kendrick Brand of Danazol 17alpha-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol NCGC00179665-04 AC1Q29FD Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol, (17alpha)- BCP11914 Sanofi Brand of Danazol CCG-220105 SR-05000000445 D00289 Win 17, 757 Danazol [USAN:USP:INN:BAN:JAN] Danokrin DSSTox_GSID_22880 (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol HMS2095E12 17-alpha-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol MCULE-5533294331 199957-EP2272825A2 2,4,17alpha-Pregnadien-20-yno[2,3-d]-isoxa-zol-17-ol NSC 270916 AN-9615 Prestwick1_000105 BPBio1_000100 SCHEMBL21107 Tox21_112114_1 Danazant Win-17,757 Danazolum Danovaol EINECS 241-270-1 1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol HMS3712E12 17a-Pregna-2,4-dien-20-yne-[2,3-d]isoxazole-17b-ol N29QWW3BUO NCGC00179665-01 AC1L1FAD Panacrine API0002209 Prestwick_150 C06938 SR-01000760722 CS-4547 Vasaloc Danazol (JP17/USP/INN) ZINC3881958 Danocrine (TN) DB01406 HMS1568E12 17-alpha-2,4-Pregnadien-20-yno(2,3-d)isoxazol-17-ol Ladogal 17beta-Hydroxy-2,4,17alpha-pregnadien-20-yno[2,3-d]-isoxazole NCGC00255335-01 AKOS015961192 Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol,(17alpha)- BDBM50423541 Sanofi Synthelabo Brand ofDanazol CCRIS 6747 SR-05000000445-2 D09IPV WIN 17,757 Danazol-ratiopharm Danol DSSTox_RID_76772 (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0;{2,10}.0;{4,8}.0;{14,18}]icosa-4(8),5,9-trien-17-ol HMS2231M08 17.Alpha.-Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol} MLS001066617 199957-EP2275420A1 [ Show all ]
Inchi Key	POZRVZJJTULAOH-LHZXLZLDSA-N
Inchi ID	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
PubChem CID	28417
ChEMBL	CHEMBL1479
IUPHAR	N/A
BindingDB	N/A
DrugBank	DB01406
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	15518.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	6207.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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