ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

6507046

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

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 (Å²)	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

6427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIAZEPAM DIAZEPAM

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Vendors

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 (Å²)	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

4081043

Analogs

3800039

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Molport
- MolPort-002-525-476
American Custom Chemicals Corp.
- SHG0000527
- SHG0000071
- SHG0000774
IBScreen NP
- STOCK1N-51634

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRB1-2-E	GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRG3-3-E	GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
Q91ZM7-2-E	GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	74	0.43	Binding ≤ 10μM
GBRA1-2-E	GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	160	0.41	Functional ≤ 10μM
GBRB2-2-E	GABA Receptor Beta-2 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.41	Functional ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.41	Functional ≤ 10μM
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	91	0.43	Binding ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	10000	0.30	Functional ≤ 10μM
Z50573-2-O	Xenopus Laevis (cluster #2 Of 2), Other	Other	5500	0.32	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	8.25	-5.76	1	2	0	37	318.501	1	↓ MOL2 SDF SMILES Flexibase

3800039

Analogs

3978254
3978255
4073949
4081038
4081040

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- SHG0000527
- SHG0000071
- API0002534
- SHG0000774
FineTech
- FT-0603337

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRB1-2-E	GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRG3-3-E	GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
Q91ZM7-2-E	GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	71	0.44	Binding ≤ 10μM
Z50573-2-O	Xenopus Laevis (cluster #2 Of 2), Other	Other	60	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	-0.08	-5.26	1	2	0	37	318.501	1	↓ MOL2 SDF SMILES Flexibase

25301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BETA-CCM BETA-CCM

Find On: PubMed — Wikipedia — Google

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 (Å²)	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

22064260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MUSCIMOL MUSCIMOL

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

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

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 (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

66039

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 24 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	1620	0.62	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
I23O1-3-E	Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	120	0.75	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	1620	0.62	Binding ≤ 10μM
Z100497-1-O	Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other	Other	8800	0.54	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	5.41	-33.63	2	2	1	30	169.207	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.93	-6.31	1	2	0	29	168.199	0	↓ MOL2 SDF SMILES Flexibase

4220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: U-78875 U-78875

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Vendors

Tetrahedron Building Blocks
- TS78208

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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	2	0.49	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	603	0.35	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	603	0.35	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	603	0.35	Binding ≤ 10μM
GBRG3-4-E	GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	0.19	-20.56	0	7	0	78	335.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	0.4	-40.43	1	7	1	80	336.375	2	↓ MOL2 SDF SMILES Flexibase

901808

Analogs

Draw Identity 99% 90% 80% 70%

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And 42 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	400	1.12	Binding ≤ 10μM
Z104301-5-O	GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other	Other	900	1.06	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.01	-1.68	-65.44	4	4	0	88	119.12	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.01	-2.13	-46.47	3	4	-1	86	118.112	3	↓ MOL2 SDF SMILES Flexibase

13119575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gabazine Gabazine

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And 7 More

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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	74	0.48	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	140	0.46	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	8	0.54	Functional ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	240	0.44	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	240	0.44	Functional ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	74	0.48	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	74	0.48	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other	Other	240	0.44	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	240	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	240	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.92	7.14	-54.86	2	6	0	92	287.319	6	↓ MOL2 SDF SMILES Flexibase

31502675

Analogs

629244

Draw Identity 99% 90% 80% 70%

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Popular Name:

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3800	0.28	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	6200	0.27	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.27	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.27	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.27	Functional ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	6200	0.27	Functional ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	6200	0.27	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	5.79	-13.52	0	7	0	66	367.357	1	↓ MOL2 SDF SMILES Flexibase

9227024

Analogs

Draw Identity 99% 90% 80% 70%

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And 1 More

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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	197	0.55	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRD-5-E	GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRE-5-E	GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRP-5-E	GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	197	0.55	Binding ≤ 10μM
Q91ZM7-1-E	GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	197	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	3.27	-10.64	2	4	0	58	225.251	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	3.76	-38.44	3	4	1	59	226.259	1	↓ MOL2 SDF SMILES Flexibase

3875364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB3-3-E	Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	330	0.43	Binding ≤ 10μM
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRB1-2-E	GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRG3-3-E	GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
Q91ZM7-2-E	GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	4140	0.36	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3760	0.36	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	6.62	-6.45	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

3861550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ANDROSTERONE ANDROSTERONE

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And 19 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRA5-2-E	GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRB1-2-E	GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRG3-3-E	GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
Q91ZM7-2-E	GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.43	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6220	0.35	Functional ≤ 10μM
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	1367	0.39	Binding ≤ 10μM
Z50573-2-O	Xenopus Laevis (cluster #2 Of 2), Other	Other	3380	0.36	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	6.9	-6.34	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

1532620

Analogs

Draw Identity 99% 90% 80% 70%

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And 60 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GABR1-2-E	GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GABR2-2-E	GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GBRA1-7-E	GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	10000	1.00	Binding ≤ 10μM
GBRA2-8-E	GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA3-8-E	GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA4-7-E	GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA5-8-E	GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA6-7-E	GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRB1-6-E	GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB2-5-E	GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG2-6-E	GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG3-7-E	GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRT-5-E	GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
S6A11-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	1.03	Binding ≤ 10μM
S6A13-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
SC6A1-2-E	GABA Transporter 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA5-4-E	GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRA6-4-E	GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1500	1.16	Functional ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRR1-4-E	GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	800	1.22	Functional ≤ 10μM
GBRR2-2-E	GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRR3-1-E	GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
S6A11-2-E	GABA Transporter 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A12-1-E	Betaine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A13-2-E	GABA Transporter 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
SC6A1-1-E	GABA Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
Z104301-3-O	GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other	Other	49	1.46	Binding ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 5), Other	Other	8600	1.01	Binding ≤ 10μM
Z50597-7-O	Rattus Norvegicus (cluster #7 Of 12), Other	Other	70	1.43	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.10	0.98	-62.79	3	3	0	68	103.121	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = GBRG1_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'GBRG1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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