ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

64539477

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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)	5.28	7.45	-8.73	2	3	0	49	335.447	2	↓ MOL2 SDF SMILES Flexibase

64539478

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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)	5.28	7.65	-8.26	2	3	0	49	335.447	2	↓ MOL2 SDF SMILES Flexibase

64539521

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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)	5.68	8.15	-7.72	2	3	0	49	349.474	2	↓ MOL2 SDF SMILES Flexibase

64539522

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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)	5.68	8.13	-8.47	2	3	0	49	349.474	2	↓ MOL2 SDF SMILES Flexibase

64540061

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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)	5.39	7.52	-7.94	2	3	0	49	353.437	2	↓ MOL2 SDF SMILES Flexibase

64540062

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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)	5.39	7.72	-7.62	2	3	0	49	353.437	2	↓ MOL2 SDF SMILES Flexibase

64548672

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	10	0.40	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	91	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	9.7	0.40	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	91	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)	5.73	7.78	-10.02	2	3	0	49	389.417	3	↓ MOL2 SDF SMILES Flexibase

64548673

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	10	0.40	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	91	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	9.7	0.40	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	91	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)	5.73	7.81	-8.9	2	3	0	49	389.417	3	↓ MOL2 SDF SMILES Flexibase

64548783

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	20	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	30	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	20	0.41	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	30	0.41	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)	5.39	7.5	-8.16	2	3	0	49	353.437	2	↓ MOL2 SDF SMILES Flexibase

64548784

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	20	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	30	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	20	0.41	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	30	0.41	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)	5.39	7.7	-7.91	2	3	0	49	353.437	2	↓ MOL2 SDF SMILES Flexibase

64548785

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	51	0.39	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	150	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	51	0.39	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	150	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)	5.91	7.89	-7.85	2	3	0	49	369.892	2	↓ MOL2 SDF SMILES Flexibase

64548786

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	51	0.39	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	150	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	51	0.39	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	150	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)	5.91	8.09	-7.61	2	3	0	49	369.892	2	↓ MOL2 SDF SMILES Flexibase

64548841

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	19	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	19	0.42	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)	5.68	8	-8.58	2	3	0	49	349.474	2	↓ MOL2 SDF SMILES Flexibase

64548842

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	19	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	19	0.42	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)	5.68	8.22	-8.24	2	3	0	49	349.474	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366294
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 = 366294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366294&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": "366294"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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