ZINC 12

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	11	0.43	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.38	Functional ≤ 10μM
Z80244-2-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other	Other	184	0.36	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	90	0.38	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	10.8	0.43	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	10.8	0.43	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	100	0.38	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	170	0.36	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	90	0.38	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)	4.36	9.39	-11.11	2	7	0	88	479.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	5.29	-30.58	3	7	1	89	480.311	5	↓ MOL2 SDF SMILES Flexibase

13679213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PU-H71 PU-H71

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A-2-E	Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic	Eukaryotes	60	0.36	Binding ≤ 10μM
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.37	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.26	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	70	0.36	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	1000	0.30	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	50	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A_HUMAN	P07900	Heat Shock Protein HSP 90-alpha, Human	59.6	0.36	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	10.2	0.40	Binding ≤ 1μM
HS90A_HUMAN	P07900	Heat Shock Protein HSP 90-alpha, Human	59.6	0.36	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	10.2	0.40	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	2200	0.28	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	58	0.36	Functional ≤ 10μM
Z80291	Z80291	MRC5 (Embryonic Lung Fibroblast Cells)	1000	0.30	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	50	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)	4.38	8.76	-47	4	8	1	105	513.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.94	-2.19	0	0	0	0	194.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	9.02	-99.68	5	8	2	106	514.393	7	↓ MOL2 SDF SMILES Flexibase

13679215

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	55	0.36	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.26	Functional ≤ 10μM
Z80244-2-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other	Other	375	0.32	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	142	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	38.8	0.37	Binding ≤ 1μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	38.8	0.37	Binding ≤ 10μM
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	205	0.33	Functional ≤ 10μM
Z80244	Z80244	MDA-MB-468 (Breast Adenocarcinoma)	270	0.33	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	142	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)	4.11	8.39	-47.42	4	8	1	105	466.385	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	8.64	-99.81	5	8	2	106	467.393	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	4.28	-87.03	5	8	2	106	467.393	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 189171
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 = 189171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189171&filter.purchasability=annotated

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<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": "189171"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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