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GLASS

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GPCR

Name	D(1A) dopamine receptor
Species	Homo sapiens (Human)
Gene	DRD1
Synonym	D1 receptor D1A DADR Gpcr15 dopamine D1 receptor Dopamine-1A receptor [ Show all ]
Disease	Unspecified Hypertension Pain Parkinson's disease Psychiatric disorder Psychotic disorders Schizophrenia Substance dependence Type 2 diabetes Excessive bleeding following childbirth and spontaneous or elective abortion Cocaine addiction Dementia Cognitive disorders [ Show all ]
Length	446
Amino acid sequence	MRTLNTSAMDGTGLVVERDFSVRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPFGSFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFRYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTSPSDGNATSLAETIDNCDSSLSRTYAISSSVISFYIPVAIMIVTYTRIYRIAQKQIRRIAALERAAVHAKNCQTTTGNGKPVECSQPESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFILNCILPFCGSGETQPFCIDSNTFDVFVWFGWANSSLNPIIYAFNADFRKAFSTLLGCYRLCPATNNAIETVSINNNGAAMFSSHHEPRGSISKECNLVYLIPHAVGSSEDLKKEEAAGIARPLEKLSPALSVILDYDTDVSLEKIQPITQNGQHPT
UniProt	P21728
Protein Data Bank	N/A
GPCR-HGmod model	P21728
3D structure model	This predicted structure model is from GPCR-EXP P21728.
BioLiP	N/A
Therapeutic Target Database	T22118
ChEMBL	CHEMBL2056
IUPHAR	214
DrugBank	BE0000020

Ligand

Name	A-77636
Molecular formula	C20H27NO3
IUPAC name	(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Molecular weight	329.44
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	3.0
Synonyms	NCGC00025265-03 UNII-8PDA66H6ZI (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol BPBio1_001355 DTXSID1043887 Lopac0_000129 SCHEMBL17265599 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol;hydrochloride 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo(3.3.1.13,7)dec-1-yl-, (1R,3S)- A-77637 CHEBI:64080 NCGC00025265-01 SR-01000778309-2 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol 778546-51-3 BDBM65550 cid_6603703 NCGC00025265-04 ZINC3782517 (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol BRD-K24396733-001-01-1 GTPL9637 MLS001056780 SMR000326988 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo(3.3.1.13,7)dec-1-yl-, (1R-cis) AC1O7FZG NCGC00025265-02 Tocris-1701 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol;hydrochloride 8PDA66H6ZI Biomol-NT_000065 cid_9951033 Lopac-A-255 SCHEMBL1081313 (1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-5,6-diol A-77636 hydrochloride CCG-204224 NCGC00015025-01 SR-01000778309 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride BDBM50033116 CHEMBL291143 [ Show all ]
Inchi Key	QLJOSZATCBCBDR-DFKUFRTHSA-N
Inchi ID	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
PubChem CID	6603703
ChEMBL	CHEMBL291143
IUPHAR	9637
BindingDB	50033116
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	3.0 nM	PMID7658429	BindingDB,ChEMBL
IA	142.0 %	PMID7658429	ChEMBL
Ki	1.8 nM	PMID17067639	IUPHAR
Ki	21.0 nM	PMID7658429	BindingDB,ChEMBL
Potency	29.1 nM	PubChem BioAssay data set	ChEMBL
Potency	58.0 nM	PubChem BioAssay data set	ChEMBL
Potency	79.4 nM	PubChem BioAssay data set	ChEMBL
Potency	891.3 nM	PubChem BioAssay data set	ChEMBL

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