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

36151601

Analogs

36151606
36151611
36151615

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
LEF-2-B	Anthrax Lethal Factor (cluster #2 Of 2), Bacterial	Bacteria	5600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LEF_BACAN	P15917	Anthrax Lethal Factor, Bacan	2400	0.28	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)	5.24	11.89	-50.5	0	5	-1	89	411.89	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.88	-70.61	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.97	-69.74	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase

36151606

Analogs

36151611
36151615
36151601

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
LEF-2-B	Anthrax Lethal Factor (cluster #2 Of 2), Bacterial	Bacteria	5600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LEF_BACAN	P15917	Anthrax Lethal Factor, Bacan	2400	0.28	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)	5.24	11.74	-50.56	0	5	-1	89	411.89	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.76	-70.8	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.9	-69.57	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase

36151611

Analogs

36151615
36151601
36151606

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
LEF-2-B	Anthrax Lethal Factor (cluster #2 Of 2), Bacterial	Bacteria	5600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LEF_BACAN	P15917	Anthrax Lethal Factor, Bacan	2400	0.28	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)	5.24	11.61	-49.93	0	5	-1	89	411.89	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.79	-71.59	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase

36151615

Analogs

36151601
36151606

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
LEF-2-B	Anthrax Lethal Factor (cluster #2 Of 2), Bacterial	Bacteria	5600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LEF_BACAN	P15917	Anthrax Lethal Factor, Bacan	2400	0.28	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)	5.24	11.99	-50.94	0	5	-1	89	411.89	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.84	-71.81	1	5	0	91	412.898	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73244
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 = 73244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73244&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": "73244"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results