ZINC 12

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1848083

• Molport

  • MolPort-002-044-106

• Maybridge

  • RJC03984

• Maybridge Hit Finder

  • RJC03984

• TimTec

  • ST50988753

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	3400	0.35	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3400	0.35	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3400	0.35	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3400	0.35	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3400	0.35	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	3400	0.35	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	1.65	-13.89	0	4	0	39	289.338	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 491252

• Molport

  • MolPort-002-904-683

• AK Scientific

  • X5647

• Chembo Pharma

  • KB-253957

• EndoTherm

  • ENV176

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	27	0.59	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	27	0.59	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	2700	0.43	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	2700	0.43	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRD-5-E	GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRE-5-E	GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
GBRP-5-E	GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.47	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	5	0.65	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	6.49	-9.28	1	4	0	55	240.262	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.94	-33.36	2	4	1	56	241.27	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 42618372

• Molport

  • MolPort-000-872-217

• Apexmol Building Blocks

  • AM20061479

• Molport BB

  • MolPort-000-872-217

• PBMR Labs Building Blocks

  • RBK_029128

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	7200	0.45	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	5.91	-35.08	2	4	0	70	212.208	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.51	-56.26	1	4	-1	69	211.2	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK735517

• Active BioPharma

  • 621

• APIChem

  • AC-10561

• BePharm Building Blocks

  • B124118

• BioBlocks

  • A3662/0155188

And 16 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A2AMW3-2-E	GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
FABPL-2-E	Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic	Eukaryotes	531	0.44	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5600	0.37	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	98	0.49	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	574	0.44	Binding ≤ 10μM
GBRA1-4-E	GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	5	0.58	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	5	0.58	Functional ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	6.91	-8.26	0	3	0	33	284.746	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.78	-30.37	1	3	1	34	285.754	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STK710803

• eMolecules

  • 2272182

• Molport

  • MolPort-001-729-452

• BioBlocks

  • A3952/0168336

• ChemBridge

  • 7994521

And 8 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	245	0.42	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	118	0.44	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	163	0.43	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	-0.67	-9.59	2	4	0	61	296.301	4	↓ MOL2 SDF SMILES Flexibase

Analogs

4964600

5850731

4214169

Draw Identity 99% 90% 80% 70%

Vendors

• APIChem

  • AC-4537

• BePharm Building Blocks

  • B31966

• Boerchem Pharmatech BB

  • BC211364

• IBScreen Bioactives

  • Bio-0690

• Innovapharm

  • STT-00239811

And 13 More

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	38	0.49	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	5.47	-10.2	1	6	0	87	281.271	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	6.34	-38.29	2	6	1	89	282.279	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK710801

• eMolecules

  • 2275395

• Molport

  • MolPort-002-100-823

• BioBlocks

  • A3952/0168334

• Chemical Block

  • A3952/0168334

And 5 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	660	0.39	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	-0.71	-10.38	2	4	0	61	296.301	4	↓ MOL2 SDF SMILES Flexibase

Analogs

34929024

793691

4399753

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-020-004-120
  • MolPort-001-919-797

• Aldrich CPR

  • CDS002625|ALDRICH

• Asinex

  • BAS00259316

• Asinex Building Blocks

  • BAS00259316

And 13 More

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	6000	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	5.09	-8.09	2	4	0	54	244.294	3	↓ MOL2 SDF SMILES Flexibase

Analogs

34929023

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-001-919-797

• Aldrich CPR

  • CDS002625|ALDRICH

• Asinex

  • BAS00259316

• Asinex Building Blocks

  • BAS00259316

• Matrix Scientific

  • 012801

And 9 More

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	6000	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	5.11	-7.45	2	4	0	54	244.294	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 768

• ChemMol

  • 97900390

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	29	0.53	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	8.07	-8.93	1	4	0	55	268.316	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	8.52	-33.46	2	4	1	56	269.324	5	↓ MOL2 SDF SMILES Flexibase

Analogs

6582775

13448368

20744554

26507437

26507550

Draw Identity 99% 90% 80% 70%

Vendors

• Molport BB

  • MolPort-005-953-764

• Innovapharm BB Make on Demand

  • BBV-00035859

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	8	0.57	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	200	0.47	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	17	0.54	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.54	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	46	0.51	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	7.11	-8.83	0	4	0	45	261.284	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.85	6.99	-12.47	1	4	0	51	261.284	1	↓ MOL2 SDF SMILES Flexibase

Analogs

34925907

6116830

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 31679744

• Life Chemicals

  • F3406-4901

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	1	0.60	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	40	0.49	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	2	0.58	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	7.63	-7.18	0	4	0	45	295.729	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.52	7.51	-11.39	1	4	0	51	295.729	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 4945156

• Molport

  • MolPort-001-729-459

• KeyOrganics

  • MS-10769

• Mcule

  • MCULE-9671028962

• Ryan Scientific

  • 096-48675

And 1 More

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	285	0.46	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	285	0.46	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	285	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	285	0.46	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	285	0.46	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	285	0.46	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	5.61	-8.91	2	4	0	62	284.34	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 4945154

• Molport

  • MolPort-001-729-456

• Life Chemicals

  • F0675-0096

• Mcule

  • MCULE-3990611884

• Otava (Virtual)

  • 9946649

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	105	0.47	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.88	4.71	-10.65	2	5	0	75	279.299	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK710791

• eMolecules

  • 2276476

• Molport

  • MolPort-001-729-458

• BioBlocks

  • A3911/0166356

• ChemBridge

  • 9008143

And 7 More

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	324	0.45	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	324	0.45	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	324	0.45	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	324	0.45	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	324	0.45	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	324	0.45	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	4.62	-9.89	2	5	0	75	268.272	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Apexmol Building Blocks

  • AM20061455

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	7	0.67	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	58	0.60	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	8	0.67	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	8	0.67	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRD-5-E	GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRE-5-E	GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	3	0.70	Binding ≤ 10μM
GBRP-5-E	GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.69	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	5	0.68	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	5.56	-9.44	1	4	0	55	226.235	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	6.01	-33.94	2	4	1	56	227.243	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vesino Industrial Co Ltd

  • VZ31399

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	1	0.66	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	7.29	-9.04	1	4	0	55	254.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.74	-33.43	2	4	1	56	255.297	4	↓ MOL2 SDF SMILES Flexibase

Analogs

13741323

35786837

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 32786270

• Molport

  • MolPort-010-675-457

• NCI Plated 2007

  • 373970

• Sigma Aldrich (Building Blocks)

  • SML0376|SIGMA

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	0	0.00	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	9	0.51	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	4.54	-12.43	1	5	0	60	291.31	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.90	6.28	-12.66	1	5	0	60	291.31	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK710827

• eMolecules

  • 1447295

• BioBlocks

  • A2902/0122286

• ChemDiv

  • 8013-2286

• Chemical Block

  • A2902/0122286

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	195	0.41	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1950	0.35	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	163	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	163	0.41	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	163	0.41	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	163	0.41	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	-1.39	-10.17	2	5	0	71	308.337	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Otava (Virtual)

  • 9946665

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	94	0.39	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	94	0.39	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	94	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	94	0.39	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	94	0.39	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	94	0.39	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	5.69	-12.54	2	6	0	80	338.363	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Otava (Virtual)

  • 9946819

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	1000	0.37	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	8.7	-9.48	1	4	0	51	326.783	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK710789

• eMolecules

  • 2273363

• Molport

  • MolPort-001-729-451

• BioBlocks

  • A3952/0168333

• ChemBridge

  • 7998118

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	2600	0.36	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	6.91	-9.6	2	4	0	62	312.756	4	↓ MOL2 SDF SMILES Flexibase

Analogs

3631205

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 5458583

• Molport

  • MolPort-001-729-579

• Life Chemicals

  • F0675-0105

• Mcule

  • MCULE-6111049681

• Otava (Virtual)

  • 9946678

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1260	0.36	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	8.05	-9.65	2	4	0	62	306.365	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK246651

• eMolecules

  • 2279926

• Molport

  • MolPort-002-102-747

• ChemBridge

  • 9017569

• Mcule

  • MCULE-6663567214

And 4 More

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	290	0.40	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	-1.39	-10.3	2	5	0	71	308.337	5	↓ MOL2 SDF SMILES Flexibase

Analogs

35076415

193844

193842

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK926728

• eMolecules

  • 7682689
  • 26488499
  • 1835610

• Molport

  • MolPort-003-187-337

And 35 More

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	250	0.54	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	4.18	-7.67	2	4	0	54	230.267	2	↓ MOL2 SDF SMILES Flexibase

Analogs

193844

34924544

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK926728

• eMolecules

  • 7682689
  • 1835610

• Molport

  • MolPort-003-187-337
  • MolPort-002-345-277

And 35 More

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	250	0.54	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	250	0.54	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	4.17	-8.3	2	4	0	54	230.267	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK710828

• eMolecules

  • 2282180

• Molport

  • MolPort-001-729-457

• BioBlocks

  • A4035/0172007

• ChemBridge

  • 9025557

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	-2.38	-11.04	2	5	0	74	279.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	-2.32	-38.4	3	5	1	76	280.307	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK523483

• eMolecules

  • 6831900

• Molport

  • MolPort-002-742-300

• BioBlocks

  • A4035/0172006

• Chemical Block

  • A4035/0172006

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	426	0.42	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	-2.18	-10.54	2	5	0	74	279.299	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 538442

• Active BioPharma

  • 1222

• AK Scientific

  • K393

• APIChem

  • AC-6846

• BioSynth

  • Q-201122

And 17 More

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	106	0.44	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	148	0.43	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	94	0.45	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	148	0.43	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	58	0.46	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	8.07	-13.1	0	6	0	64	303.293	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Otava (Virtual)

  • 9946844

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	2700	0.30	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	7.37	-13.06	1	6	0	70	352.39	6	↓ MOL2 SDF SMILES Flexibase

Analogs

6096054

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-002-051-367

• APIChem

  • AC-13012

• BePharm Building Blocks

  • B120662

• BioSynth

  • W-105404

• Bosche Scientific

  • T1538

And 11 More

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

Physical Representations

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 (Ų)	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

Analogs

4214169

5850731

6095266

Draw Identity 99% 90% 80% 70%

Vendors

• APIChem

  • AC-15733

• BePharm Building Blocks

  • B121965

• Boerchem Pharmatech BB

  • BC209470

• Sequoia Research Products

  • 1622-61-3

• Sigma Aldrich (Building Blocks)

  • C4404|SIGMA

And 5 More

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	1	0.57	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	2	0.55	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	-2.23	-10.75	1	6	0	87	315.716	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • Y0137

• FineTech

  • FT-0628947

• Tetrahedron Building Blocks

  • TS34449

• Toronto Research Chemicals

  • M344500

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-2-E	GABA Receptor Alpha-1 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
GBRA2-2-E	GABA Receptor Alpha-2 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
GBRA3-2-E	GABA Receptor Alpha-3 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
GBRA4-2-E	GABA Receptor Alpha-4 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.52	3.23	-10.97	0	2	0	34	282.383	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1934282

• Molport

  • MolPort-001-729-578

• Mcule

  • MCULE-5610502247

• Otava (Virtual)

  • 9946656

• Mcule Make-on-demand

  • MCULE-5610502247

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	90	0.41	Binding ≤ 10μM

Physical Representations

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	6.57	-11.14	2	5	0	71	322.364	6	↓ MOL2 SDF SMILES Flexibase