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)	3.49	5.58	-8.46	1	3	0	41	305.164	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	6.5	-34.12	2	3	1	43	306.172	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	6.42e-03 g/l	DrugBank-Street Drugs
mechanism	Benzodiazepine agonist	IBScreen Bioactives IBScreen Bioactives
mechanism	Dopamine-2-antagonis	IBScreen Bioactives
mechanism	Dopamine-turnover stimulant	IBScreen Bioactives
biological_use	Ganglionplegic	IBScreen Bioactives
mechanism	Heat-regulating centre inhibitor	IBScreen Bioactives
mechanism	Membranestabilizer	IBScreen Bioactives
biological_use	Parasympatholytic	IBScreen Bioactives
mechanism	Prolactin-release stimulant	IBScreen Bioactives
biological_use	Psychosedatives	IBScreen Bioactives IBScreen Bioactives
biological_use	Psychosedatives; Tranquilizers	ZereneX Building Blocks
mechanism	Sympatholytic-alpha	IBScreen Bioactives
biological_use	Tranquilizers	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	2.8	0.60	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	2.8	0.60	Binding ≤ 10μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	2.8	0.60	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
GABA A receptor activation	Homo sapiens (GBRA1_HUMAN)
Ligand-gated ion channel transport	Homo sapiens (GBRA1_HUMAN)

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

Synonyms (15)
Vendors (18)
Annotations (14)
Representations (2)
Notes (14)
Targets (32)
Clustered (16)
Reactome (2)
Rings (0)
Analogs (4)