ZINC 12

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	14	0.65	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	26	0.62	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	26	0.62	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	26	0.62	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	16	0.64	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)	1.63	7.43	-24.37	1	4	0	59	296.12	3	↓ MOL2 SDF SMILES Flexibase

12941871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012321 DNC012321

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Vendors

NCI Plated 2007
- 623112

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	0.63	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	4	0.59	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)	4.22	7.07	-10.5	2	3	0	44	257.296	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	7.33	-31.17	3	3	1	46	258.304	0	↓ MOL2 SDF SMILES Flexibase

5353699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-CCT beta-CCT

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Vendors

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	0.63	Binding ≤ 10μM
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1000	0.42	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	111	0.49	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	111	0.49	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	10	0.56	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)	3.85	0.6	-9.17	1	4	0	54	268.316	3	↓ MOL2 SDF SMILES Flexibase

25301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BETA-CCM BETA-CCM

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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

6507046

Analogs

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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
GBRA1-6-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

9227024

Analogs

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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

4163149

Analogs

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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	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 (Å²)	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

3635496

Analogs

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Popular Name: DNC013215 DNC013215

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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
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1175	0.46	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	1175	0.46	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1175	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	-1.36	-8.18	2	4	0	61	244.294	5	↓ MOL2 SDF SMILES Flexibase

66039

Analogs

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And 24 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	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

1803423

Analogs

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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	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 (Å²)	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

3635492

Analogs

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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	17	0.49	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	81	0.45	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	1445	0.37	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	81	0.45	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	1445	0.37	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	81	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	-2.17	-8.96	2	4	0	61	357.207	4	↓ MOL2 SDF SMILES Flexibase

3120962

Analogs

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Popular Name: DNC011494 DNC011494

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And 6 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	346	0.43	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	120	0.46	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	120	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	120	0.46	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	120	0.46	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	346	0.43	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	120	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	-1.41	-8.78	2	4	0	61	278.311	4	↓ MOL2 SDF SMILES Flexibase

4163163

Analogs

4163159

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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	1150	0.38	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1550	0.37	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	1307	0.37	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1307	0.37	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1307	0.37	Binding ≤ 10μM
GBRB2-6-E	GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	1150	0.38	Binding ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1307	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	-0.65	-8.81	2	4	0	61	292.338	4	↓ MOL2 SDF SMILES Flexibase

20104435

Analogs

Draw Identity 99% 90% 80% 70%

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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	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 (Å²)	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

4751579

Analogs

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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	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 (Å²)	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

2555360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BETA-CCB BETA-CCB

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Vendors

Active BioPharma
- 768
ChemMol
- 97900390

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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	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 (Å²)	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

4062322

Analogs

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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	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 (Å²)	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

2391117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012685 DNC012685

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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 (Å²)	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

4163146

Analogs

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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	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 (Å²)	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

4163174

Analogs

3631205

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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	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 (Å²)	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

4062324

Analogs

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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	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 (Å²)	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

2561713

Analogs

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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	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 (Å²)	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

3202988

Analogs

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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 (Å²)	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

2815535

Analogs

4163077

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012597 DNC012597

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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
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	380	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	7.27	-9.42	2	4	0	62	292.338	5	↓ MOL2 SDF SMILES Flexibase

2025902

Analogs

4163077

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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	1500	0.33	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1500	0.33	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	1500	0.33	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1500	0.33	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1500	0.33	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	1500	0.33	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)	2.67	7.33	-12.35	3	5	0	78	331.375	5	↓ MOL2 SDF SMILES Flexibase

2873929

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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	340	0.39	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	340	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	7.79	-9.95	2	4	0	62	326.783	5	↓ MOL2 SDF SMILES Flexibase

4268552

Analogs

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Popular Name:

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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	67	0.46	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	67	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	7.02	-8.97	2	4	0	62	312.756	4	↓ MOL2 SDF SMILES Flexibase

13760649

Analogs

26380302

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Otava (Virtual)
- 9947401

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	490	0.40	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	490	0.40	Binding ≤ 10μM
GBRA3-7-E	GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	490	0.40	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	490	0.40	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	490	0.40	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	490	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	7.02	-9.17	2	4	0	62	312.756	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = GBRA1-6-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'GBRA1-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=GBRA1-6-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "target.name": "GBRA1-6-E",        
        "target.type": "B10"        

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