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)	1.31	7.78	-39.71	3	9	1	104	388.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.48	-19.52	2	9	0	103	387.44	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	99%	APIChem
Indications	antihypertensive	KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : T-8046; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE TO WHITE WITH A YELLOW CAST POWDER	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: T-8046; SUPPLIER_COMMENTS: WHITE TO WHITE WITH A YELLOW CAST POWDER	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	30	0.38	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.31	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	78	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	26	0.38	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.82	0.45	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2	0.43	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	1.9	0.44	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.69	0.46	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.85	0.45	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	1.01	0.45	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	550	0.31	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	7.7	0.41	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	26	0.38	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	170	0.34	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2	0.43	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	26	0.38	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.82	0.45	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	1.9	0.44	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.69	0.46	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.85	0.45	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	1.01	0.45	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	1500	0.29	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	7.7	0.41	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	26	0.38	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	170	0.34	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adrenaline signalling through Alpha-2 adrenergic receptor	Rattus norvegicus (ADA2B_RAT) Homo sapiens (ADA2A_HUMAN)
Adrenaline,noradrenaline inhibits insulin secretion	Homo sapiens (ADA2A_HUMAN)
Adrenoceptors	Homo sapiens (ADA2A_HUMAN) Rattus norvegicus (ADA2B_RAT)
G alpha (12/13) signalling events	Rattus norvegicus (ADA1A_RAT) Homo sapiens (ADA1D_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (ADA2B_RAT) Homo sapiens (ADA2A_HUMAN)
G alpha (q) signalling events	Homo sapiens (ADA1D_HUMAN) Rattus norvegicus (ADA1A_RAT)
G alpha (z) signalling events	Homo sapiens (ADA2A_HUMAN) Rattus norvegicus (ADA2B_RAT)

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

Synonyms (99)
Vendors (25)
Annotations (16)
Representations (2)
Notes (5)
Targets (22)
Clustered (6)
Reactome (7)
Rings (0)
Analogs (2)