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)	3.15	10.38	-16.93	0	4	0	38	307.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10.86	-27.89	1	4	1	39	308.405	3	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
biological_use	Hypnotic used for the short-term treatment of insomnia and some brain disorders	ZereneX Building Blocks
ALOGPS_SOLUBILITY	3.13e-02 g/l	DrugBank-approved
mechanism	Benzodiazepine (type I) receptor agonist	ZereneX Building Blocks
biological_use	Hypnotic used for the short-term treatment of insomnia and some brain disorders	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01500z; .5 tartaric acid	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01500z; SALT: .5 tartaric acid	NIH Clinical Collection via PubChem
Therapy	sedative, hypnotic	SMDC Iconix

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	50	0.44	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	737	0.37	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	975	0.37	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	76	0.43	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	35	0.45	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	383	0.39	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	383	0.39	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.32	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	48	0.45	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other	Other	48	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	125	0.42	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	130	0.42	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	156	0.41	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	103	0.43	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	246	0.40	Binding ≤ 1μM
GBRA3_RAT	P20236	GABA Receptor Alpha-3 Subunit, Rat	383	0.39	Binding ≤ 1μM
GBRA4_RAT	P28471	GABA Receptor Alpha-4 Subunit, Rat	76	0.43	Binding ≤ 1μM
GBRA5_RAT	P19969	GABA Receptor Alpha-5 Subunit, Rat	35	0.45	Binding ≤ 1μM
GBRA6_RAT	P30191	GABA Receptor Alpha-6 Subunit, Rat	125	0.42	Binding ≤ 1μM
GBRB2_RAT	P63138	GABA Receptor Beta-2 Subunit, Rat	125	0.42	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	46.3	0.45	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	103	0.43	Binding ≤ 1μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	156	0.41	Binding ≤ 1μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	125	0.42	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	103	0.43	Binding ≤ 1μM
GBRG3_RAT	P28473	GABA Receptor Gamma-3 Subunit, Rat	156	0.41	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	25	0.46	Binding ≤ 1μM
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	125	0.42	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	130	0.42	Binding ≤ 10μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	156	0.41	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	103	0.43	Binding ≤ 10μM
GBRA3_RAT	P20236	GABA Receptor Alpha-3 Subunit, Rat	383	0.39	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	1850	0.35	Binding ≤ 10μM
GBRA4_RAT	P28471	GABA Receptor Alpha-4 Subunit, Rat	76	0.43	Binding ≤ 10μM
GBRA5_RAT	P19969	GABA Receptor Alpha-5 Subunit, Rat	35	0.45	Binding ≤ 10μM
GBRA6_RAT	P30191	GABA Receptor Alpha-6 Subunit, Rat	125	0.42	Binding ≤ 10μM
GBRB2_RAT	P63138	GABA Receptor Beta-2 Subunit, Rat	125	0.42	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	1850	0.35	Binding ≤ 10μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	156	0.41	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	103	0.43	Binding ≤ 10μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	125	0.42	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	103	0.43	Binding ≤ 10μM
GBRG3_RAT	P28473	GABA Receptor Gamma-3 Subunit, Rat	156	0.41	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	25	0.46	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	4700	0.32	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	48	0.45	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
GABA A receptor activation	Rattus norvegicus (GBRG2_RAT) Homo sapiens (GBRA1_HUMAN)
Ligand-gated ion channel transport	Homo sapiens (GBRA1_HUMAN) Rattus norvegicus (GBRG2_RAT)

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

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

Synonyms (94)
Vendors (20)
Annotations (29)
Representations (2)
Notes (7)
Targets (36)
Clustered (13)
Reactome (2)
Rings (0)
Analogs (0)