ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13679201

Analogs

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
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	24	0.40	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	90	0.37	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	180	0.35	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	90	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	22.3	0.40	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	22.3	0.40	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	90	0.37	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	150	0.35	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	90	0.37	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)	4.46	8.95	-13.67	2	7	0	88	479.253	5	↓ MOL2 SDF SMILES Flexibase

13679203

Analogs

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
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	57	0.38	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	210	0.35	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	350	0.33	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	215	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	30.5	0.39	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	30.5	0.39	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	210	0.35	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	310	0.34	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	215	0.35	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)	4.18	8.43	-14.27	2	7	0	88	432.253	5	↓ MOL2 SDF SMILES Flexibase

13679205

Analogs

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
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	77	0.37	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.34	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	450	0.33	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	250	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	51.2	0.38	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	51.2	0.38	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	300	0.34	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	440	0.33	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	250	0.34	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)	4.05	8.28	-14.47	2	7	0	88	387.802	5	↓ MOL2 SDF SMILES Flexibase

13679217

Analogs

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
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	90	0.34	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.34	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	90	0.34	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	45	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	22	0.37	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	22	0.37	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	2400	0.27	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	100	0.34	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	45	0.35	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)	4.48	8.32	-51.75	4	8	1	105	513.335	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224267
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 = 224267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224267&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": "224267"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

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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