ZINC 12

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	0.47	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	28	0.41	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG1-7-E	GABA Receptor Gamma-1 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	2	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)	6.11	5.93	-18.04	2	5	0	85	437.152	4	↓ MOL2 SDF SMILES Flexibase

3872568

Analogs

1532157

Draw Identity 99% 90% 80% 70%

Popular Name: Fipronil Fipronil

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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
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	28	0.41	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG1-7-E	GABA Receptor Gamma-1 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	2	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)	6.11	6.32	-7.82	2	5	0	85	437.152	4	↓ MOL2 SDF SMILES Flexibase

3872070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chrysin Chrysin

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And 45 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	7790	0.38	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
CBR1-1-E	Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.45	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.38	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.56	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GSK3A-2-E	Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	840	0.45	Binding ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	42	0.54	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	84	0.52	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.57	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5225	0.39	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	3100	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	920	0.44	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	5000	0.39	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3100	0.41	Functional ≤ 10μM
Z80470-1-O	SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other	Other	5800	0.39	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)	2.94	3.96	-11.62	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.94	-56.85	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	4.26	-45.71	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase

6427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIAZEPAM DIAZEPAM

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And 16 More

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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

1043853

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

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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	4	0.53	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	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	4	0.53	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
GBRR1-1-E	GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRR2-1-E	GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRR3-1-E	GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	8	0.52	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)	4.20	3.09	-7.34	2	4	0	67	367.183	3	↓ MOL2 SDF SMILES Flexibase

19632834

Analogs

538644
601241

Draw Identity 99% 90% 80% 70%

Popular Name: Zopiclone Zopiclone

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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	50	0.38	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	114	0.36	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	162	0.35	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	102	0.36	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	29	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)	1.37	3.34	-16.14	0	9	0	92	388.815	3	↓ MOL2 SDF SMILES Flexibase

12428918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SL-75102 SL-75102

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Vendors

Aldrich CPR
- PH003423|ALDRICH

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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	680	0.38	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRG1-5-E	GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	680	0.38	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	590	0.38	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)	3.39	7.6	-50.35	2	4	0	74	335.762	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	9.38	-52.73	1	4	-1	77	334.754	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.37	-46.73	1	4	-1	73	334.754	6	↓ MOL2 SDF SMILES Flexibase

899093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Wogonin Wogonin

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Vendors

And 11 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	2042	0.38	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2042	0.38	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2042	0.38	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2042	0.38	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2042	0.38	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2042	0.38	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	1070	0.40	Binding ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	1080	0.40	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)	2.96	-0.37	-11.78	2	5	0	79	284.267	2	↓ MOL2 SDF SMILES Flexibase

4375654

Analogs

34533945
4375653

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRG1-7-E	GABA Receptor Gamma-1 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.35	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	8500	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)	1.47	-3.62	-37.81	3	4	1	60	266.324	1	↓ MOL2 SDF SMILES Flexibase

1255325

Analogs

34327160
39296227

Draw Identity 99% 90% 80% 70%

Popular Name: Delorazepam Delorazepam

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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	3	0.60	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRA6-2-E	GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	3	0.60	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)	3.49	5.58	-8.46	1	3	0	41	305.164	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	6.5	-34.12	2	3	1	43	306.172	1	↓ MOL2 SDF SMILES Flexibase

22064260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MUSCIMOL MUSCIMOL

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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

57674

Analogs

6093398
6582528
39119560

Draw Identity 99% 90% 80% 70%

Popular Name: Flavone Flavone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3280	0.45	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3450	0.45	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3450	0.45	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.67	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG1-5-E	GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG3-4-E	GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRT-4-E	GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	5900	0.43	Functional ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	4200	0.44	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	2	0.72	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	500	0.52	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)	3.74	8.29	-10.1	0	2	0	30	222.243	1	↓ MOL2 SDF SMILES Flexibase

3871576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apigenin Apigenin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3000	0.39	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	7580	0.36	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5900	0.37	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6670	0.36	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
BGLR-1-E	Beta-glucuronidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.53	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	4290	0.38	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.43	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1130	0.42	Binding ≤ 10μM
P90584-1-E	Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	8000	0.36	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	700	0.43	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.37	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	427	0.45	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	795	0.43	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	64	0.50	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	1600	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	770	0.43	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3400	0.38	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	9000	0.35	Functional ≤ 10μM
Z50652-3-O	Influenza A Virus (cluster #3 Of 4), Other	Other	4740	0.37	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	7700	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)	2.46	1.12	-12.82	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	1.4	-45.92	2	5	-1	94	269.232	1	↓ MOL2 SDF SMILES Flexibase

1706201

Analogs

3581353

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-7-E	GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRA2-8-E	GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRA3-8-E	GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRA4-7-E	GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRA5-8-E	GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRA6-7-E	GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRB1-6-E	GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRB2-5-E	GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRG2-6-E	GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRG3-7-E	GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	6100	0.91	Binding ≤ 10μM
GBRT-5-E	GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	6100	0.91	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)	-0.69	0.8	-63.2	3	3	0	68	117.148	3	↓ MOL2 SDF SMILES Flexibase

3581353

Analogs

1706201

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-7-E	GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRA2-8-E	GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRA3-8-E	GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRA4-7-E	GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRA5-8-E	GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRA6-7-E	GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRB1-6-E	GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRB2-5-E	GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRG2-6-E	GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRG3-7-E	GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	5200	0.92	Binding ≤ 10μM
GBRT-5-E	GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	5200	0.92	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)	-0.69	0.82	-62.84	3	3	0	68	117.148	3	↓ MOL2 SDF SMILES Flexibase

5732241

Analogs

5733553

Draw Identity 99% 90% 80% 70%

Popular Name: Hispidulin Hispidulin

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1610	0.37	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	6480	0.33	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1000	0.38	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)	2.48	1.6	-13.33	3	6	0	100	300.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	2.17	-45.84	2	6	-1	103	299.258	2	↓ MOL2 SDF SMILES Flexibase

29547570

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Synblock
- MB10495

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	42	0.54	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	42	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	8.97	-9.71	0	2	0	30	319.129	1	↓ MOL2 SDF SMILES Flexibase

29555908

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Synblock
- MB10545

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	200	0.49	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	200	0.49	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	200	0.49	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	200	0.49	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	200	0.49	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	200	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)	3.56	8.88	-10.07	0	2	0	30	274.678	1	↓ MOL2 SDF SMILES Flexibase

42165

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 3 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	1259	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1259	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1259	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1259	0.41	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1259	0.41	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1259	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)	4.45	1.96	-9.69	0	3	0	39	286.714	2	↓ MOL2 SDF SMILES Flexibase

13119575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gabazine Gabazine

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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
GBRA1-1-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

591443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MRK016 MRK016

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Vendors

Tractus
- TRA0085368

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	0.47	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	395	0.33	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	395	0.33	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	395	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)	1.38	2.07	-14.21	0	10	0	109	368.401	5	↓ MOL2 SDF SMILES Flexibase

1464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Flumazenil Flumazenil

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Vendors

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 (Å²)	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

3813003

Analogs

4214169
5850731
6095266

Draw Identity 99% 90% 80% 70%

Popular Name: Clonazepam Clonazepam

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Vendors

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 (Å²)	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

5353699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-CCT beta-CCT

Find On: PubMed — Wikipedia — Google

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

58081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Bromoflavone 6-Bromoflavone

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Vendors

And 6 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	71	0.56	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	75	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)	4.52	1.32	-8.7	0	2	0	30	301.139	1	↓ MOL2 SDF SMILES Flexibase

135412

Analogs

1961537

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STL328122
eMolecules
- 1310020
Asinex
- BAS01121721
IBScreen
- STOCK1S-88378
Innovapharm
- STT-00307079

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	3631	0.42	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3631	0.42	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3631	0.42	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3631	0.42	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3631	0.42	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3631	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)	3.90	2.82	-9.58	0	2	0	30	240.233	1	↓ MOL2 SDF SMILES Flexibase

266028

Analogs

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Vendors

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	3548	0.42	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3548	0.42	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3548	0.42	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3548	0.42	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3548	0.42	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3548	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)	3.88	2.82	-9.81	0	2	0	30	240.233	1	↓ MOL2 SDF SMILES Flexibase

506748

Analogs

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Vendors

And 3 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	23	0.56	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	23	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)	5.18	1.17	-9.3	0	2	0	30	335.584	1	↓ MOL2 SDF SMILES Flexibase

506642

Analogs

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Vendors

Vitas-M
- STK788038
eMolecules
- 4419724
BioBlocks
- A4469/0191103
Chemical Block
- A4469/0191103
IBScreen
- STOCK2S-04560

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	182	0.50	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	182	0.50	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	182	0.50	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	182	0.50	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	182	0.50	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	182	0.50	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)	4.55	2.67	-8.83	0	2	0	30	274.678	1	↓ MOL2 SDF SMILES Flexibase

521402

Analogs

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Vendors

Vitas-M
- STK888593
eMolecules
- 4534704
IBScreen
- STOCK3S-82590
Innovapharm
- STT-00071991
Life Chemicals
- F3139-0638

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	2512	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2512	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	2512	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2512	0.41	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2512	0.41	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	2512	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)	3.07	3.56	-9.49	0	2	0	30	258.223	1	↓ MOL2 SDF SMILES Flexibase

2243272

Analogs

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Vendors

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	234	0.49	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	234	0.49	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	234	0.49	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	234	0.49	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	234	0.49	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	234	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)	3.69	8.99	-10.07	0	2	0	30	319.129	1	↓ MOL2 SDF SMILES Flexibase

265291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011771 DNC011771

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Vendors

TimTec
- ST51174777

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	417	0.50	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	417	0.50	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	417	0.50	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	417	0.50	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	417	0.50	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	417	0.50	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	413	0.50	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)	4.52	1.32	-9.4	0	2	0	30	301.139	1	↓ MOL2 SDF SMILES Flexibase

33447

Analogs

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Vendors

And 10 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	117	0.51	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	117	0.51	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	117	0.51	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	117	0.51	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	117	0.51	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	117	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	2.67	-9.86	0	2	0	30	274.678	1	↓ MOL2 SDF SMILES Flexibase

29549422

Analogs

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Vendors

Synblock
- MB10544

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	912	0.45	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	912	0.45	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	912	0.45	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	912	0.45	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	912	0.45	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	912	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)	3.04	8.43	-10.57	0	2	0	30	258.223	1	↓ MOL2 SDF SMILES Flexibase

521850

Analogs

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Vendors

Vitas-M
- STK788035
eMolecules
- 4539644
BioBlocks
- A4469/0191100
Chemical Block
- A4469/0191100
IBScreen
- STOCK3S-87194

And 6 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	380	0.47	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	380	0.47	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	380	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	380	0.47	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	380	0.47	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	380	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)	4.64	2.01	-9.46	0	2	0	30	319.129	1	↓ MOL2 SDF SMILES Flexibase

521892

Analogs

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Vendors

Vitas-M
- STK888584
eMolecules
- 4540084
IBScreen
- STOCK3S-87605
Innovapharm
- STT-00071971
Life Chemicals
- F3139-0619

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	417	0.47	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	417	0.47	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	417	0.47	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	417	0.47	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	417	0.47	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	417	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)	4.51	2.62	-9.65	0	2	0	30	274.678	1	↓ MOL2 SDF SMILES Flexibase

6583548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011722 DNC011722

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Vendors

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	617	0.48	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	617	0.48	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	617	0.48	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	617	0.48	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	617	0.48	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	617	0.48	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	614	0.48	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)	4.39	1.94	-9.44	0	2	0	30	256.688	1	↓ MOL2 SDF SMILES Flexibase

29559153

Analogs

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Vendors

Synblock
- MB10494

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	603	0.46	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	603	0.46	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	603	0.46	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	603	0.46	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	603	0.46	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	603	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)	4.02	6.02	-12.14	1	3	0	50	317.138	1	↓ MOL2 SDF SMILES Flexibase

29557933

Analogs

1515182

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Vendors

Synblock
- MB10540

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	23	0.56	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	23	0.56	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	23	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)	5.05	9.32	-9.36	0	2	0	30	291.133	1	↓ MOL2 SDF SMILES Flexibase

29556838

Analogs

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Vendors

Chembo Pharma
- KB-308252

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	17	0.57	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.57	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.57	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.57	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.57	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.57	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)	5.18	9.43	-9.12	0	2	0	30	335.584	1	↓ MOL2 SDF SMILES Flexibase

193347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011758 DNC011758

Find On: PubMed — Wikipedia — Google

Vendors

AKOS (make-on-demand)
- AKOS001600357

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	0.54	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	2.45	-12.45	0	5	0	76	301.685	2	↓ MOL2 SDF SMILES Flexibase

3984030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AMENTOFLAVONE AMENTOFLAVONE

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4094	0.19	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2555	0.20	Binding ≤ 10μM
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1540	0.20	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1241	0.21	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRG1-5-E	GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
GBRT-4-E	GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.26	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	15	0.27	Binding ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	9200	0.18	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)	5.16	1.48	-21.92	6	10	0	182	538.464	3	↓ MOL2 SDF SMILES Flexibase

3793347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CP 135807 CP 135807

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	47	0.39	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	9600	0.27	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)	3.67	1.01	-34.81	3	7	1	90	352.418	5	↓ MOL2 SDF SMILES Flexibase

26471377

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Molport BB
- MolPort-039-032-839

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	9600	0.27	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRA6-8-E	GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRG3-2-E	GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9600	0.27	Binding ≤ 10μM
GBRT-2-E	GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	9600	0.27	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)	3.67	10.96	-42.9	3	7	1	91	352.418	5	↓ MOL2 SDF SMILES Flexibase

3871633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Baicalein Baicalein

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And 38 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6530	0.36	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	4330	0.38	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	860	0.42	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
LX12L-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
LX15B-1-E	Arachidonate 15-lipoxygenase, Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.46	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.35	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1220	0.41	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	260	0.46	ADME/T ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	10000	0.35	Functional ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	4300	0.38	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)	2.68	2.34	-12.66	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.08	-43.19	2	5	-1	94	269.232	1	↓ MOL2 SDF SMILES Flexibase

1532620

Analogs

Draw Identity 99% 90% 80% 70%

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And 60 More

Activity (Go SEA)

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

5857864

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Active BioPharma
- 2221
ChemMol
- 97901056

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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 5), Eukaryotic	Eukaryotes	137	0.42	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	137	0.42	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	137	0.42	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	137	0.42	Functional ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	137	0.42	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	137	0.42	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)	4.16	8.08	-10.78	1	5	0	64	312.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.55	-32.2	2	5	1	65	313.377	5	↓ MOL2 SDF SMILES Flexibase

1893945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009842 DNC009842

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-2-E	Acetylcholinesterase (cluster #2 Of 12), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7500	0.19	Binding ≤ 10μM
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM
Q9JKC1-1-E	Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic	Eukaryotes	149	0.26	Binding ≤ 10μM
Q9N1N9-1-E	Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRA5-3-E	GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRA6-3-E	GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRG1-2-E	GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRG3-1-E	GABA Receptor Gamma-3 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
GBRT-1-E	GABA Receptor Theta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	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)	8.47	17.21	-55.47	4	4	2	52	494.727	10	↓ MOL2 SDF SMILES Flexibase

31502675

Analogs

629244

Draw Identity 99% 90% 80% 70%

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Popular Name:

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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

Parameters Provided:

annotation.name = GBRA4_HUMAN
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 'GBRA4\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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