ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44018359

Analogs

36160238

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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)	4.01	12.15	-41.28	0	5	-1	87	295.355	11	↓ MOL2 SDF SMILES Flexibase

36160238

Analogs

36160242
36160246
36160250
36176190
43562119

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-1-E	Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic	Eukaryotes	8100	0.29	Binding ≤ 10μM
MPIP2-2-E	Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.28	Binding ≤ 10μM
MPIP3-1-E	Dual Specificity Phosphatase Cdc25C (cluster #1 Of 2), Eukaryotic	Eukaryotes	5700	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	8100	0.29	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	8700	0.28	Binding ≤ 10μM
MPIP3_HUMAN	P30307	Dual Specificity Phosphatase Cdc25C, Human	5700	0.29	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)	6.03	15.27	-41.21	0	5	-1	87	351.463	15	↓ MOL2 SDF SMILES Flexibase

36160242

Analogs

36160246
36160250
36176190
43562119
43562120

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-1-E	Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4700	0.28	Binding ≤ 10μM
MPIP2-2-E	Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic	Eukaryotes	7600	0.27	Binding ≤ 10μM
MPIP3-1-E	Dual Specificity Phosphatase Cdc25C (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	4700	0.28	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	7600	0.27	Binding ≤ 10μM
MPIP3_HUMAN	P30307	Dual Specificity Phosphatase Cdc25C, Human	8600	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)	7.04	16.84	-41.19	0	5	-1	87	379.517	17	↓ MOL2 SDF SMILES Flexibase

36160246

Analogs

36160250
36176190
43562119
43562120
43562121

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-1-E	Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5100	0.26	Binding ≤ 10μM
MPIP2-2-E	Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic	Eukaryotes	3600	0.26	Binding ≤ 10μM
MPIP3-1-E	Dual Specificity Phosphatase Cdc25C (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	5100	0.26	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	3600	0.26	Binding ≤ 10μM
MPIP3_HUMAN	P30307	Dual Specificity Phosphatase Cdc25C, Human	4300	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)	8.05	18.4	-41.12	0	5	-1	87	407.571	19	↓ MOL2 SDF SMILES Flexibase

36160250

Analogs

36176190
43562119
43562120
43562121
44018359

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-1-E	Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.26	Binding ≤ 10μM
MPIP2-2-E	Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic	Eukaryotes	6700	0.25	Binding ≤ 10μM
MPIP3-1-E	Dual Specificity Phosphatase Cdc25C (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	4500	0.26	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	6700	0.25	Binding ≤ 10μM
MPIP3_HUMAN	P30307	Dual Specificity Phosphatase Cdc25C, Human	8800	0.24	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)	7.57	18.1	-41.34	0	5	-1	87	405.555	18	↓ MOL2 SDF SMILES Flexibase

58533312

Analogs

44117645
44117650

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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)	2.20	6.34	-18.93	3	11	0	153	530.489	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3923
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3923&filter.purchasability=annotated

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', {
        "ring.id": "3923"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results