ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

11535718

Analogs

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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)	0.38	3.75	-8.27	1	3	0	58	173.171	0	↓ MOL2 SDF SMILES Flexibase

36160207

Analogs

36160226

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Popular Name: DNC006429 DNC006429

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	8710	0.32	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	8220	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	8710	0.32	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	8220	0.32	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)	4.29	8.99	-7.58	0	3	0	47	291.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	9.36	-48.28	0	3	-1	52	290.342	2	↓ MOL2 SDF SMILES Flexibase

36160211

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	8810	0.25	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	3990	0.27	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	6250	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	8810	0.25	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	3990	0.27	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	6250	0.26	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)	6.18	12.26	-6.48	0	3	0	47	373.496	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.64	12.6	-49.04	0	3	-1	52	372.488	2	↓ MOL2 SDF SMILES Flexibase

36160217

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	4900	0.31	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	4630	0.31	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	4040	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	4900	0.31	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	4630	0.31	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	4040	0.31	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)	4.35	8.3	-7.78	0	4	0	56	321.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	8.67	-47.87	0	4	-1	62	320.368	3	↓ MOL2 SDF SMILES Flexibase

36160226

Analogs

36160207

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	6870	0.29	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	5330	0.30	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6590	0.29	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	2390	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	6870	0.29	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	5330	0.30	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	6590	0.29	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	2390	0.31	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)	4.25	9.7	-9.17	0	6	0	92	336.347	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	10.07	-40.9	0	6	-1	98	335.339	3	↓ MOL2 SDF SMILES Flexibase

36160230

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	7540	0.25	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4250	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	7540	0.25	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4250	0.26	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)	6.63	12.95	-6.33	0	3	0	47	387.523	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.08	13.1	-49.7	0	3	-1	52	386.515	2	↓ MOL2 SDF SMILES Flexibase

36160234

Analogs

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Popular Name: DNC006428 DNC006428

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	7060	0.31	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	4530	0.33	Binding ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	8200	0.31	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	6160	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	7060	0.31	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	4530	0.33	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	8200	0.31	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	6160	0.32	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)	4.74	9.67	-7.41	0	3	0	47	305.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	9.86	-49.03	0	3	-1	52	304.369	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40444
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 = 40444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "40444"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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