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)	-0.25	-3.98	-69.85	3	4	0	77	114.104	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	-4.38	-47.41	2	4	-1	75	113.096	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
MP	..	Fluorochem
Purity	>99%	Fluorochem
Target	Myocyte-specific enhancer factor 2A(Q02078)&Myocyte-specific enhancer factor 2D(Q14814)&Cell division protein kinase 2(P24941)&Cell division control protein 2 homolog(P06493)&Sodium-dependent noradrenaline transporter(P23975)&Integrin beta-3(P05106)&Trans	Herbal Ingredients Targets
UniProt Database Links	SUP10_CAEEL; SUP9_CAEEL	ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-5-E	Adenosine Receptor A3 (cluster #5 Of 6), Eukaryotic	Eukaryotes	16	1.36	Binding ≤ 10μM
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA2-7-E	GABA Receptor Alpha-2 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA3-6-E	GABA Receptor Alpha-3 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA4-6-E	GABA Receptor Alpha-4 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA5-5-E	GABA Receptor Alpha-5 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRA6-5-E	GABA Receptor Alpha-6 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2	1.52	Binding ≤ 10μM
GBRB1-5-E	GABA Receptor Beta-1 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRB2-3-E	GABA Receptor Beta-2 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRB3-3-E	GABA Receptor Beta-3 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRD-2-E	GABA Receptor Delta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRE-2-E	GABA Receptor Epsilon Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG1-3-E	GABA Receptor Gamma-1 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG2-4-E	GABA Receptor Gamma-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRG3-6-E	GABA Receptor Gamma-3 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRP-2-E	GABA Receptor Pi Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRT-3-E	GABA Receptor Theta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	11	1.39	Binding ≤ 10μM
GBRA1-3-E	GABA Receptor Alpha-1 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA2-3-E	GABA Receptor Alpha-2 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA3-3-E	GABA Receptor Alpha-3 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA4-3-E	GABA Receptor Alpha-4 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	135	1.20	Functional ≤ 10μM
GBRR1-2-E	GABA Receptor Rho-1 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	2300	0.99	Functional ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	1.02	Functional ≤ 10μM
Z104301-6-O	GABA-A Receptor; Anion Channel (cluster #6 Of 8), Other	Other	6	1.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	16	1.36	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	11	1.39	Binding ≤ 1μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	6	1.44	Binding ≤ 1μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	11	1.39	Binding ≤ 1μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	11	1.39	Binding ≤ 1μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	11	1.39	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	10	1.40	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	16	1.36	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	11	1.39	Binding ≤ 10μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	6	1.44	Binding ≤ 10μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	11	1.39	Binding ≤ 10μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	11	1.39	Binding ≤ 10μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	11	1.39	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	10	1.40	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	135	1.20	Functional ≤ 10μM
GBRR1_HUMAN	P24046	GABA Receptor Rho-1 Subunit, Human	1400	1.02	Functional ≤ 10μM
GBRR2_HUMAN	P28476	GABA Receptor Rho-2 Subunit, Human	1400	1.02	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenosine P1 receptors	Homo sapiens (AA3R_HUMAN)
G alpha (i) signalling events	Homo sapiens (AA3R_HUMAN)
GABA A (rho) receptor activation	Homo sapiens (GBRR1_HUMAN)
GABA A receptor activation	Homo sapiens (GBRA1_HUMAN)
Ligand-gated ion channel transport	Homo sapiens (GBRA1_HUMAN)

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

No pre-computed analogs available. Try a structural similarity search.

Synonyms (6)
Vendors (13)
Annotations (15)
Representations (2)
Notes (4)
Targets (46)
Clustered (26)
Reactome (5)
Rings (0)
Analogs (0)