ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

59258312

Zinc Item 59258312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-[1-[2-(4-morpholinoanilino)-2-oxo-ethyl]triazol-4-yl]-2-phenyl-benzofuran-5-carboxylic 6-hydroxy-3-[1-[2-(4-morpholinoa…

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Vendors

Chembo Pharma
- KB-64822

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	1260	0.21	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)	4.34	9.28	-82.15	2	11	-1	146	538.54	7	↓ MOL2 SDF SMILES Flexibase

2184757

Zinc Item 2184757

Analogs

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Popular Name: N-(4-butylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide N-(4-butylphenyl)-2-oxo-1,2-dihy…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	1400	0.30	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)	5.33	7.27	-12.71	2	5	0	79	380.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	7.3	-46.57	1	5	-1	81	379.461	6	↓ MOL2 SDF SMILES Flexibase

20289393

Zinc Item 20289393

Analogs

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Popular Name: N'-(2-furylmethyl)-N-[(1R,2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]oxam N'-(2-furylmethyl)-N-[(1R,2S)-2-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	6300	0.21	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)	2.67	5.17	-9.2	2	8	0	87	482.606	9	↓ MOL2 SDF SMILES Flexibase

20289396

Zinc Item 20289396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-furylmethyl)-N-[(1R,2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]oxam N'-(2-furylmethyl)-N-[(1R,2R)-2-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	6300	0.21	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)	2.67	4.84	-11.12	2	8	0	87	482.606	9	↓ MOL2 SDF SMILES Flexibase

20289400

Zinc Item 20289400

Analogs

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Popular Name: N'-(2-furylmethyl)-N-[(1S,2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]oxam N'-(2-furylmethyl)-N-[(1S,2S)-2-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	6300	0.21	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)	2.67	4.56	-10.91	2	8	0	87	482.606	9	↓ MOL2 SDF SMILES Flexibase

20289402

Zinc Item 20289402

Analogs

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Popular Name: N'-(2-furylmethyl)-N-[(1S,2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]oxam N'-(2-furylmethyl)-N-[(1S,2R)-2-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	6300	0.21	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)	2.67	5.12	-9.28	2	8	0	87	482.606	9	↓ MOL2 SDF SMILES Flexibase

20289076

Zinc Item 20289076

Analogs

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Popular Name: N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]-N'-(3-pyridylmethyl)oxa N-[(1R,2R)-2-[4-(4-fluorophenyl)…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	9100	0.21	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)	2.28	5.7	-9.55	2	7	0	78	481.597	8	↓ MOL2 SDF SMILES Flexibase

20289079

Zinc Item 20289079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]-N'-(3-pyridylmethyl)oxa N-[(1S,2R)-2-[4-(4-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	9100	0.21	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)	2.28	5.96	-9.31	2	7	0	78	481.597	8	↓ MOL2 SDF SMILES Flexibase

20289082

Zinc Item 20289082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]-N'-(3-pyridylmethyl)oxa N-[(1R,2S)-2-[4-(4-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	9100	0.21	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)	2.28	6.01	-9.42	2	7	0	78	481.597	8	↓ MOL2 SDF SMILES Flexibase

20289086

Zinc Item 20289086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]-N'-(3-pyridylmethyl)oxa N-[(1S,2S)-2-[4-(4-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P96830-1-B	Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial	Bacteria	9100	0.21	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)	2.28	5.49	-11.12	2	7	0	78	481.597	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = P96830_MYCTU
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 'P96830\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=P96830_MYCTU&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "P96830_MYCTU"        

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