ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.47	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	0.47	-11.71	1	4	0	59	282.295	3	↓ MOL2 SDF SMILES Flexibase

2576376

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.40	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	150	0.42	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	150	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)	4.10	-0.38	-13.13	1	4	0	59	375.218	5	↓ MOL2 SDF SMILES Flexibase

4349762

Analogs

4349764
4349768
4349797
4349802
4349806

Draw Identity 99% 90% 80% 70%

Popular Name: DAIDZIN DAIDZIN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	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)	0.77	-2.52	-16.89	5	9	0	150	416.382	4	↓ MOL2 SDF SMILES Flexibase

12374719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DAIDZIN DAIDZIN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	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)	0.77	-2.35	-17.43	5	9	0	150	416.382	4	↓ MOL2 SDF SMILES Flexibase

12374720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DAIDZIN DAIDZIN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	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)	0.77	-3.32	-15.82	5	9	0	150	416.382	4	↓ MOL2 SDF SMILES Flexibase

12374721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DAIDZIN DAIDZIN

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	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)	0.77	-3.22	-15.54	5	9	0	150	416.382	4	↓ MOL2 SDF SMILES Flexibase

4175523

Analogs

13319955

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 31 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6130	0.43	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3120	0.45	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)	3.33	6.4	-8.67	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.17	-44.09	0	2	-1	40	223.251	3	↓ MOL2 SDF SMILES Flexibase

162733

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.45	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2400	0.44	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
DHB3-2-E	Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	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)	3.23	0.81	-10.39	1	3	0	50	238.242	1	↓ MOL2 SDF SMILES Flexibase

18847044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Prunetin Prunetin

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	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)	2.80	3.24	-13.45	2	5	0	80	284.267	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	4.22	-57.83	1	5	-1	83	283.259	2	↓ MOL2 SDF SMILES Flexibase

18847034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Daidzein Daidzein

Find On: PubMed — Wikipedia — Google

Vendors

And 50 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.37	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	30	0.55	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	30	0.55	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	6300	0.38	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	5900	0.39	Binding ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	1200	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)	2.56	2.64	-11.61	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ALDH2_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 'ALDH2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ALDH2_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "ALDH2_HUMAN"        

    });
</script>