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)	2.12	7.54	-13.92	1	4	0	53	299.761	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.84	-45.23	2	4	1	55	300.769	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
biological_use	Sedative	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.99e-02 g/l	DrugBank-approved
ALOGPS_SOLUBILITY	4.78e-02 g/l	DrugBank-approved
UniProt Database Links	AAPT1_ARATH; AAPT2_ARATH; ADPGK_BOVIN; ADPGK_CAEEL; ADPGK_HUMAN; ADPGK_MOUSE; ADPRM_ARATH; ADPRM_BOVIN; ADPRM_DANRE; ADPRM_HUMAN; ADPRM_MOUSE; ADPRM_ORYSJ; ADPRM_RAT; ADPRM_XENLA; ADPRM_XENTR; AIPS_METTH; ANKX_LEGPH; CCA_ECOLI; CCT1_ARATH; CCT2_ARATH; CDH	ChEBI
mechanism	Benzodiazepine receptor agonist	IBScreen Bioactives IBScreen Bioactives
Patent Database Links	EP0769300; EP1078637; EP1671628; EP1867641; EP1990639; US2004142904; US2004254182; US2005009870; US2005014786; US2005080087; US2006135511; US2006148790; US2006258715; US2007185018; US2007207222; US2007219221; US2007225279; US2007225379; US2007248677; US20	ChEBI
mechanism	Gabaminergic	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02170c	NIH Clinical Collection via PubChem
biological_use	Psychosedative	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02170c	NIH Clinical Collection via PubChem
biological_use	Sedative	IBScreen Bioactives IBScreen Bioactives
biological_use	Tranquilliser	IBScreen Bioactives
Purity	USP24	APIChem

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	770	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	460	0.42	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	740	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	520	0.42	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	770	0.41	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	438	0.42	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	910	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	560	0.42	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	392	0.43	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	790	0.41	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	275	0.44	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	320	0.43	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	275	0.44	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	790	0.41	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	275	0.44	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	200	0.45	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	438	0.42	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	560	0.42	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	392	0.43	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	790	0.41	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	275	0.44	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	320	0.43	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	275	0.44	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	275	0.44	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	1100	0.40	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	200	0.45	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	438	0.42	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
GABA A receptor activation	Homo sapiens (GBRA1_HUMAN) Bos taurus (GBRA1_BOVIN)
Ligand-gated ion channel transport	Bos taurus (GBRA1_BOVIN) Homo sapiens (GBRA1_HUMAN)

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

6096054

Synonyms (156)
Vendors (15)
Annotations (22)
Representations (2)
Notes (13)
Targets (30)
Clustered (10)
Reactome (2)
Rings (0)
Analogs (1)