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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20357177

Analogs

Draw Identity 99% 90% 80% 70%

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Popular Name:

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.26	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.26	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)	4.58	10.96	-42.34	2	4	1	37	364.513	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	8.69	-11.22	1	4	0	36	363.505	6	↓ MOL2 SDF SMILES Flexibase

6812969

Analogs

13004924
4906494

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.25	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.25	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)	4.32	9.87	-62.1	0	5	-1	70	392.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	10.49	-13.76	1	5	0	67	393.483	6	↓ MOL2 SDF SMILES Flexibase

13208053

Analogs

4906494

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.25	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.25	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)	4.32	9.76	-64.88	0	5	-1	70	392.475	7	↓ MOL2 SDF SMILES Flexibase

6812943

Analogs

13161742
6781550

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.26	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)	4.59	10.98	-60.87	0	5	-1	70	406.502	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	11.22	-12.02	1	5	0	67	407.51	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	11.18	-10.57	0	5	0	64	407.51	8	↓ MOL2 SDF SMILES Flexibase

13161742

Analogs

17179949
17917080
6781550

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.26	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)	4.59	10.49	-63.07	0	5	-1	70	406.502	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	9.67	-15.63	1	5	0	67	407.51	8	↓ MOL2 SDF SMILES Flexibase

13161743

Analogs

17145551
5563563

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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
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.26	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.26	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)	4.98	11.27	-59.87	0	4	-1	60	374.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	11.59	-9.79	0	4	0	54	375.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.23	-10.13	1	4	0	58	375.468	6	↓ MOL2 SDF SMILES Flexibase

17145551

Analogs

13161743

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANXA2-1-E	Annexin A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.26	Binding ≤ 10μM
S10AA-1-E	Protein S100-A10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.26	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)	4.98	11.73	-59.6	0	4	-1	60	374.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.3	-10.2	1	4	0	58	375.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	11.66	-9.93	0	4	0	54	375.468	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = S10AA-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'S10AA-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=S10AA-1-E&target.type=B10&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', {
        "target.name": "S10AA-1-E",        
        "target.type": "B10"        

    });
</script>