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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	-1.49	-44.52	5	4	1	77	212.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	-2.75	-7.53	4	4	0	73	211.261	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	130	Acros Organics
ALOGPS_SOLUBILITY	5.86e+00 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Target	Adrenergic Receptor	Selleck Chemicals
therap	bronchodilator	MicroSource Spectrum
UniProt Database Links	CIDEC_MOUSE; COMT_BOVIN; COMT_HORSE; COMT_HUMAN; COMT_MOUSE; COMT_PIG; COMT_RAT; LIPL_RAT	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-3205; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride	NIH Clinical Collection via PubChem
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-3205; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
Therapy	Sympathomimetic amine acting almost exclusively on beta adrenoceptors; bronchodilator	SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	80	0.66	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.65	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	325	0.61	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.81	Functional ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.81	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.81	Functional ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.56	Functional ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.76	Functional ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.76	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.48	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.47	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	6	0.77	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	226	0.62	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	1	0.84	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	100	0.65	Binding ≤ 1μM
ADRB2_MESAU	P04274	Beta-2 Adrenergic Receptor, Mesau	136	0.64	Binding ≤ 1μM
ADRB2_BOVIN	Q28044	Beta-2 Adrenergic Receptor, Bovin	110	0.65	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	100	0.65	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	50	0.68	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	100	0.65	Binding ≤ 1μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	100	0.65	Binding ≤ 10μM
ADRB2_BOVIN	Q28044	Beta-2 Adrenergic Receptor, Bovin	110	0.65	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	100	0.65	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	50	0.68	Binding ≤ 10μM
ADRB2_MESAU	P04274	Beta-2 Adrenergic Receptor, Mesau	136	0.64	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	100	0.65	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	1.5	0.82	Functional ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	1.5	0.82	Functional ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	1.5	0.82	Functional ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	5.3	0.77	Functional ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	0.1	0.93	Functional ≤ 10μM
ADRB1_MOUSE	P34971	Beta-1 Adrenergic Receptor, Mouse	980	0.56	Functional ≤ 10μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	0.1	0.93	Functional ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	0.1	0.93	Functional ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	0.84	0.85	Functional ≤ 10μM
ADRB2_MESAU	P04274	Beta-2 Adrenergic Receptor, Mesau	20	0.72	Functional ≤ 10μM
ADRB2_MOUSE	P18762	Beta-2 Adrenergic Receptor, Mouse	980	0.56	Functional ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	0.97	0.84	Functional ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	13	0.74	Functional ≤ 10μM
ADRB3_MOUSE	P25962	Beta-3 Adrenergic Receptor, Mouse	980	0.56	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	150	0.64	Functional ≤ 10μM
Z80088	Z80088	CHO (Ovarian Cells)	0.1	0.93	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.47	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	226	0.62	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adrenoceptors	Bos taurus (ADRB2_BOVIN) Homo sapiens (ADRB2_HUMAN) Mus musculus (ADRB2_MOUSE) Rattus norvegicus (ADRB1_RAT)
G alpha (12/13) signalling events	Homo sapiens (ADA1D_HUMAN)
G alpha (q) signalling events	Homo sapiens (ADA1D_HUMAN)
G alpha (s) signalling events	Rattus norvegicus (ADRB1_RAT) Bos taurus (ADRB2_BOVIN) Homo sapiens (ADRB2_HUMAN) Mus musculus (ADRB2_MOUSE)

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

6092147

Synonyms (95)
Vendors (40)
Annotations (28)
Representations (2)
Notes (10)
Targets (30)
Clustered (14)
Reactome (4)
Rings (0)
Analogs (1)