UCSF

ZINC18043251

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2008 13 Yes

Other Names:

!,3-Dimethylxanthine monohydrate; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate; ACCURBRON; AEROLATE; AEROLATE III; AEROLATE JR; AEROLATE SR; AQUAPHYLLIN; BRONKODYL; Bronkotabs; C7H8N4O2.H2O; DICURIN PROCAINE; DURAPHYL; Dimethylxanthine; ELI

"Theophylline, 98%"

(2-Hydroxyethyl)trimethylammonium compound with theophylline

(2-Hydroxyethyl)trimethylammonium compound with theophylline; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium; Brondecon; Choledyl; Choledyl SA 400; Cholegyl; Choline salt with theophylline (1:1); Choline the

1,3 Dimethylxanthine

1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine

1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine; 1,3-Dimethylxanthine; 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-; 1H-purine-2,6-dione; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione; 3,7-dihydro-1,3-dimethy

1,3-Dimethyl-3,7-dihydro-purine-2,6-dione; compound with ethane-1,2-diamine

1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

1,3-dimethyl-7H-purine-2,6-dione

1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine

1,3-dimethyl-7H-purine-2,6-dione; Theophyllin; theophylline; theophylline anhydrous

1,3-Dimethylxanthine

1,3-Dimethylxanthine monohydrate

1,3-Dimethylxanthine sodium salt; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, sodium salt; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt; EINECS 222-472-9; LS-149674; Sodium theophylline; Sodium thiophyllinate; Theophylline sodium; Theophy

1,3-Dimethylxanthine; 58-55-9; C07130; Theophylline

1,3-Dimethylxanthine; Accurbron; Acet-theocin; Aerolate; Aerolate III; Aerolate SR; Aminophylline; Aquaphyllin; Armophylline; Asbron; Asmax; Austyn; Bronkodyl; Bronkodyl SR; Choledyl SA; Constant-T; Diphyllin; Doraphyllin; Duraphyl; Dyspne-Inhal; Elixex

1,3-dimethylxanthine; CPD-12479; theophylline

1,3-Dimethylxanthine;Accurbron;Acet-theocin;Aerolate;Aerolate III;Aerolate SR;Aminophylline;Aquaphyllin;Armophylline;Asbron;Asmax;Austyn;Bronkodyl;Bronkodyl SR;Choledyl SA;Constant-T;Diphyllin;Doraphyllin;Duraphyl;Dyspne-Inhal;Elixex;Elixicon;Elixomin;Eli

1-Propanol, 2-amino-2-methyl-, compd. with theophylline (1:1); 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 2-amino-2-methyl-1-propanol (1:1); 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, compound with 2-amino-2-methylpropan-1-ol (1:1); Am

111079-49-3

12767-26-9

13930-27-3

146-71-4

191

1H-purine-2,6-dione

1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd with 1,2-ethanediamine (2:1); 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1); 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione compd. with 1,2-ethanediamine (2:1); AMIN

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 2-aminoethanol (1:1); C7H8N4O2; Clysmathane; EINECS 209-355-8; Ethanol, 2-amino-, compd. with theophylline (1:1); Fleet-theophylline; LS-149407; Monotheamin; Monotheamine; Monoxantil; Theamin; Th

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 2-aminoethanol (1:2); Adisne; Ethanol, 2-amino-, compd. with 3,7-dihydro-1,3-dimethyl-1H-purinedione (2:1); Ethanol, 2-amino-, compd. with theophylline (2:1); LS-149408; Theophylline, compd. with

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium

2-hydroxyethyl(trimethyl)azanium

2a3a

3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione calcium salt

3-(2-Chloro-5-thiazolylmethyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine

3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione and 1,2-ethanediamine; 4-Nicotionylmorpholin; LS-130883; Nicofolina; Nicophyllin; Nicophylline

317-34-0

317-34-0; Aminophylline (USP/INN); D00227; Somophyllin (TN); Theophylline ethylenediamine (TN)

317-34-0; Aminophylline; Prestwick_93

442519-87-1

4499-40-5; Choline theophyllinate (INN); Choline theophylline (JAN); D02017; Oxtriphylline (USP); Theocolin (TN); Theophyline - choline mixt

46157-00-0

514

516

5634-34-4; Ambuphylline (USAN); Bufylline (BAN); Butaphyllamine (TN); D02884

56553-57-2

56645-32-0

5768-49-0

58-55-9

58-55-9; CPD000058537; SAM002554935; Theophylline

58-55-9; D00371; Elixophyllin (TN); Quibron-t (TN); Theo-24 (TN); Theodur G (TN); Theolair (TN); Theophylline (JP16); Uniphyl (TN)

5967-84-0; Accurbron (TN); D06103; Theophylline (USP); Theophylline monohydrate

5967-84-0; Prestwick_1055; Theophylline monohydrate

75448-53-2

8000-10-0; Asbron (TN); D06104; Theophylline sodium glycinate (USP)

8002-89-9; D01712; Theophylline sodium acetate (JAN)

8013-40-9

80186-94-3

95646-60-9

A 1755

A1755_SIGMA

AB00052106

AC-11138

AC-20328

AC1L1D1F

AC1L1T14

AC1L2GKJ

AC1L9AQ0

Accurbron

Acet-Theocin

Acet-theocin sodium; Acetic acid, sodium salt, compd. with theophylline (1:1); Acetic acid, sodium salt, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt; C7H8N4O2.C2H3O2.Na; LS-12830; Theacitin; Theocin soluble; Theophylline sodium ace

Aerobin

Aerolate

Aerolate III

Aerolate SR

Afonilm

Afonilum

Afonilum Retard

AI3-50216

AKOS000120961

Ambuphylline

Aminocardol

Aminodur

Aminofilina

Aminofillina

Aminophyllin

Aminophyllin;Aminophylline Anhydrous;Aminophylline Dihydrate;Aminophylline Dye Free

Aminophylline

Aminophylline (BAN

Aminophylline (Truphylline)

Aminophylline Anhydrous

Aminophylline Dihydrate

Aminophylline Dye Free

Aminophylline hydrate (JP16); D05429

Ammophyllin

Aquaphyllin

Arginine theophyllinate; L-Arginine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, hydrate (1:1:1); LS-21588

Armophylline

Asbron

ASBRON; C7H7N4O2.C2H5NO2.Na; Glycine, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, monosodium salt; LS-177523; Pemophyllin; SYNOPHYLATE; Theophylline Sodium Glycinate; Theophylline sodium glycinate [USAN]; Theophylline sodium mixture with glyc

Asmalix

Asmax

Austyn

BAN

BCBcMAP01_000071

BIDD:ER0557

BIDD:GT0151

Bilordyl

Bio-0793

BPBio1_000791

BPBio1_001041

BRD-K97799481-001-02-0

BRD-K97799481-002-03-6

Bronchodid Duracap

Bronchoparat

Bronchoretard

Bronkodyl

Bronkodyl SR

Bronkotabs

BSPBio_000719

BSPBio_000945

BSPBio_002363

BY 108

C07130

C7H8N4O2

Cardiofilina

Cardiomin

Cardophylin

Cardophyllin

Carena

Cariomin

CAS-317-34-0

CCRIS 4729

Cetraphylline

CHEBI:28177

CHEBI:45950; CHEBI:9523; CHEBI:26940

CHEMBL1210

CHEMBL190

Choledyl

CHOLEDYL SA

Choledyl SA 400

Cholegyl

Choline salt with theophylline (1:1)

Choline Theophyllinate

Choline Theophyllinate (BAN

Choline theophylline

Choline theophylline salt

Choline thieophyllinate

Choline, compd. with theophylline (1:1)

Choline, hydroxide, compd. with theophylline (1:1)

Cholini theophyllinas

Cholini theophyllinas [INN-Latin]

Cholinophyllin

Cholinophylline

Chronophyllin

CID20585

CID2153

CID441189

CID9433

Colina teofillinato

Colina teofillinato [DCIT]

Constant T

Constant-T

ConstantT

CPD-12479

CPD000058537

CPD000058537; SAM002554935; Theophylline

ct, theo von

D00227

D00371

D013806

D05429

DAP000002

DAP000613

DAP000868

DB00277

DB01223

Diaphilline

Diaphyllin

Diaphylline

Diffumal

Dimethylxanthine

Diophllin

Diophyllin

Diphyllin

Diuxanthine

DivK1c_000203

Dobo

Doraphyllin

Dura-Tab S.M. Aminophylline

Duraphyl

Duraphyllin

Dyspne-Inhal

Egifilin

EINECS 200-385-7

EINECS 224-798-7

EINECS 281-314-7; L-Lysine, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1); L-Lysine, compound with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1); LS-88447; Lysine theophyllinate; Lysine theophylline

Elan

Elixex

Elixicon

Elixomin

Elixophyllin

Elixophyllin (TN)

Elixophyllin SR

Elixophyllin(e)

Elixophyllin; Respbid; Theo-Dur; Theolair; Uniphyl

Elixophylline

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethylpurine-2,6-dione

Etheophyl

Ethophylline

Etilen-Xantisan Tabl.

EU-0100014

Eufilina

Euphyllin

Euphylline

Euphyllinum

Euphylong

Eurphyllin

Euufilin

Euufillin

FDA

Filoral

Genophyllin

Glycine, sodium salt, compd. with theophylline; LS-72876; Sodium theophylline glycinate

Grifomin

GS 2591A

HMS1570D21

HMS1921E03

HMS2089A06

HMS2092M05

HMS500K05

HSDB 221

HSDB 3399

Hylate

IDI1_000203

INN

INN); Choline Theophylline (JAN); Oxtriphylline (FDA

INN); Oxtriphylline (FDA

Inophylline

JAN

KBio1_000203

KBio2_001518

KBio2_004086

KBio2_006654

KBio3_001583

KBioGR_000785

KBioSS_001518

L000595

Labid

Labophylline

Lanophyllin

Lasma

Lasodex

Linampheta

Liquophylline

Liquorice

Lixaminol

LS-144039; Pentaammine(theophylline)ruthenium(3+) trichloride; Ruthenium(3+), pentaammine(theophylline)-, trichloride

LS-149548

LS-149633; Theophyllin nikotinsaureamid [German]; Theophylline nicotinamide; Theophylline, compd. with nicotinamide

LS-185028

LS-241

LS-53330

Maphylline

Medaphyllin

Metaphyllin

Metaphylline

Methophylline

MFCD00013221

MFCD00072107

MFCD00079619

MFCD00145398

MFCD00151659

MFCD00215846

MFCD00236001

Minaphil

Miofilin

MLS000069390

MLS002152943

MLS002153487

MolPort-001-002-058

MolPort-001-737-342

Mudrane

NCGC00018117-01

NCGC00018117-16

NCGC00022112-03

NCGC00022112-04

NCGC00022112-05

NCGC00022112-07

NCGC00022112-08

NCGC00022112-09

NCGC00022112-10

NCGC00022112-11

nchembio.273-comp2

NCI60_001736

Neophyiline

NINDS_000203

Norofilina

NSC 2066

NSC 7919

NSC2066

Nuelin

Nuelin S.A

Nuelin S.A.

Nuelin SA

Optiphyllin

Oxtrimethylline

Oxtriphylline

Oxtriphylline pediatric

Oxtriphylline [USAN]

Parkophyllin

PDSP1_001018

PDSP1_001234

PDSP2_001002

PDSP2_001218

Peterphyllin

Phylcardin

Phyllindon

Phyllocontin

Phyllocontin-350

Phyllocontin

Phyllotemp

Physpan

Prestwick0_000820

Prestwick0_000873

Prestwick1_000820

Prestwick1_000873

Prestwick2_000820

Prestwick2_000873

Prestwick3_000820

Prestwick3_000873

Prestwick_93

Pro-Vent

Pseudotheophylline

Pulmidur

Pulmo-Timelets

Quibron

Quibron T

Quibron T SR

Quibron T-SR

Quibron T/SR

Quibron TSR

Quibron-T

Quibron-t (TN)

Quibron-T/SR

Rectalad Aminophylline

Rectalad-Aminophylline

Respbid

Respicur

Respid

S1621_Selleck

Sabidal

SAM002554935

Slo Phyllin

Slo-Bid

Slo-Phyllin

SloPhyllin

SMP1_000291

SMR000058537

sodium 1,3-dimethyl-7H-purine-2,6-dione acetate

Sodium theophylline

Soliphylline

Solosin

Somophyllin

Somophyllin CRT

Somophyllin O

Somophyllin T

Somophyllin-CRT

Somophyllin-DF

Somophyllin-O

Somophyllin-T

SomophyllinT

Somopphyllin, Aminocadol, Phyllocontin

SPBio_000823

SPBio_002640

SPBio_002866

SPECTRUM1500568

Spectrum2_000842

Spectrum3_000672

Spectrum4_000353

Spectrum5_001232

Spectrum_001038

Spophyllin Retard

ST024762

ST50298827

ST50298884

Stenovasan

STK397040

Sustaire

Synophylate

Synophylate-L.A. Cenules

Syntophyllin

T-phyl

T0179

T1633_SIGMA

T4924_SIGMA

T7770_SIGMA

T9031_SIGMA

Talotren

Tefamin

Telb-DS

Telbans Dry Syrup

Teocen 200

Teofilcolina

Teofilina

Teofilina [Polish]

Teofilinato de colina

Teofilinato de colina [INN-Spanish]

Teofyllamin

Teokolin

Teolair

Teonova

Teosona

Tesona

TH/100

Theacitin

Theal Tablets

Theo 24

Theo Dur

theo von ct

Theo-11

Theo-24

Theo-24 (TN)

Theo-DS

Theo-Dur

Theo-Dur-Sprinkle

Theo-Nite

Theo-Organidin

Theo-Sav

Theo24

Theobid

Theobid Duracap

THEOBID JR

Theobid Jr.

Theochron

Theocin

Theoclair-SR

Theoclear

Theoclear 80

Theoclear L.A.-130

Theoclear LA

Theoclear-200

Theoclear-80

Theocolin

Theocontin

Theodel

Theodrip

Theodrox

Theodur

Theodur Dry Syrup

Theodur G

Theodur G (TN)

Theofol

Theograd

Theokin

Theolair

Theolair (TN)

Theolair-SR

Theolamine

Theolix

Theolixir

Theolone

Theomin

Theon

Theona P

Theonite

Theopek

Theophyl

Theophyl-225

Theophyl-SR

Theophyldine

Theophyline

Theophyline Ethylenediamine

Theophyllamine

Theophyllaminum

Theophyllin

Theophyllin Aethylendiamin

Theophyllin Ethylenediamine

Theophyllinate de choline

Theophyllinate de choline [INN-French]

Theophylline (BAN

Theophylline (JP15)

Theophylline aminoacetate

Theophylline Anhydrous

Theophylline cholinate

Theophylline Ethylenediamine

Theophylline hydrate

Theophylline monohydrate

Theophylline monohydrate, 99%

Theophylline salt of choline

Theophylline Sodium acetate

Theophylline sodium glycinate

Theophylline Sodium Glycinate (FDA

Theophylline, 99+%, anhydrous

Theophylline, compd. with choline

Theophylline-SR

Theophylline-[8-3H

TheophyllineMonohydrate

Theophyllol

Theoplus

Theospan

Theostat

Theostat 80

Theotard

Theovent

Theoxylline

Thephyldine

Thiamethoxam

Thiamethoxam, 96%+

Truphylline

Uni-dur

Unifyl

UNII-0I55128JYK

UNII-3K045XR58X

Unilong

Uniphyl

Uniphyl (TN)

Uniphyllin

Uniphyllin continus

Uniphylline

UPCMLD-DP123

UPCMLD-DP123:001

USP)

USP); Ambuphylline (USAN); Bufylline (BAN); Theophylline Olamine (USP)

USP); Aminophylline (BAN

USP); Choline Theophyllinate (BAN

USP); Choline Theophylline (JAN)

USP); Theophylline (FDA

Variaphylline

Vasofilina

von ct, theo

X 115

Xanthium

Xantivent

ZINC18043251

Zy 15061

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 3.24 -11.33 1 6 0 73 180.167 0

Vendor Notes

Note Type Comments Provided By
biological_use Diuretic ZereneX Building Blocks
Molecular_Solubility 0.956 Bitter DB
Molecular_Solubility 2.054 Bitter DB
Molecular_Solubility 0.024 Bitter DB
ALOGPS_SOLUBILITY 2.29e+01 g/l DrugBank-approved
Mp [°C] 270 - 274 Acros Organics
Melting_Point 270-274? Alfa-Aesar
Melting_Point 270-274° Alfa-Aesar
MP 274 - 276 Enamine Building Blocks
MP 274...276 Enamine Building Blocks
ALOGPS_SOLUBILITY 3.84e+00 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
UniProt Database Links ANMT_RUTGR; GR66A_DROME; NDMA_PSEPU; NDMB_PSEPU; PSB10_RAT; PSB1_RAT; PSB2_RAT; PSB5_RAT; PSB8_RAT; PSB9_RAT ChEBI
Indications antiasthmatic, bronchospasm KeyOrganics Bioactives
therap bronchodilator MicroSource Spectrum
Target C-C chemokine receptor type 5(P51681)&Catalase(P04040)&Resistin(Q9HD89)&Alkaline phosphatase, tissue-nonspecific isozyme(P05186)&Calcium/calmodulin-dependent protein kinase kinase 2(Q96RR4)&Superoxide dismutase [Cu-Zn](P00441)&Insulin-like growth factor 1 Herbal Ingredients Targets
mechanism Calcium antagonist IBScreen Bioactives
biological_use Cardiac stimulant IBScreen Bioactives
mechanism CNS stimulant IBScreen Bioactives
biological_use Diuretic IBScreen Bioactives IBScreen Bioactives
Therapy Diuretic; cardiac stimulant; smooth muscle relaxant; water soluble complex of theophylline SMDC Iconix
PUBCHEM_PATENT_ID EP0162747A1; EP0162764A1; EP0206947A2; EP0206947B1; EP0214898A2; EP0214898B1; EP0215697A2; EP0215697B1; EP0222664A2; EP0227531A2; EP0737066A1; EP0769938B1; EP1021204A2; US4537772; US4677131; US4692441; US4729989; US4731360; US4749694; US4762851; US4822773 IBM Patent Data
PUBCHEM_PATENT_ID EP0895989A1 IBM Patent Data
Patent Database Links EP1229034; EP1574501; EP1577291; EP1577292; EP1640006; EP1671972; EP1754712; EP1870093; GB2094142; US2003236298; US2004092536; US2004254182; US2004261190; US2005014763; US2005020587; US2005020611; US2005020626; US2005020639; US2005026952; US2005032838; US ChEBI
H phrase H302: Harmful if swallowed Acros Organics
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : T-3611; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
Target PDE Selleck Chemicals
mechanism Phosphodiesterase inhibitor IBScreen Bioactives
R phrase R22: Harmful if swallowed. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: T-3611; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
biological_use Smooth muscle relaxant IBScreen Bioactives
Purity USP25/BP2000 APIChem
mechanism Vasodilator IBScreen Bioactives IBScreen Bioactives
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 9800 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.54 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.54 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 14 0.85 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 9000 0.54 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 6520 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 150 0.73 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 150 0.73 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2430 0.60 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2700 0.60 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 9070 0.54 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 10000 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

Analogs ( Draw Identity 99% 90% 80% 70% )