ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66122756

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
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	7110	0.33	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	3630	0.35	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	5040	0.34	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	2810	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2510	0.36	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	450	0.40	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2810	0.35	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	3630	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)	-0.70	5.31	-30.92	2	8	1	92	309.346	8	↓ MOL2 SDF SMILES Flexibase

66122759

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
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	240	0.39	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	8580	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	4470	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	2400	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2500	0.33	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	240	0.39	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2400	0.33	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	8580	0.30	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)	-1.05	5.99	-33.74	2	8	1	92	329.336	6	↓ MOL2 SDF SMILES Flexibase

66122760

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
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	6690	0.29	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	4140	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	3130	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	220	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	220	0.37	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	250	0.37	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	220	0.37	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4140	0.30	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)	-0.69	6.82	-33.09	2	8	1	92	343.363	6	↓ MOL2 SDF SMILES Flexibase

66122762

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
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	6690	0.29	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	4140	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	3130	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	220	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	220	0.37	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	250	0.37	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	220	0.37	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4140	0.30	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)	-0.69	7.15	-33.54	2	8	1	92	343.363	6	↓ MOL2 SDF SMILES Flexibase

66124166

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
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	7800	0.45	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7510	0.45	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7450	0.45	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	9070	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2770	0.49	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	3790	0.47	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1580	0.51	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4270	0.47	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)	-2.68	2.68	-30.16	2	7	1	82	223.212	3	↓ MOL2 SDF SMILES Flexibase

66124167

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
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	4990	0.44	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7400	0.42	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	4090	0.44	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	2800	0.46	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4090	0.44	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	4990	0.44	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2800	0.46	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	7400	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)	-2.30	3.66	-30.35	2	7	1	82	237.239	4	↓ MOL2 SDF SMILES Flexibase

66124172

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
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	3890	0.42	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7400	0.40	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7460	0.40	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1950	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	3740	0.42	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	3890	0.42	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1950	0.44	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	7400	0.40	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)	-1.80	4.46	-30.3	2	7	1	82	251.266	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471246
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 = 471246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471246&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": "471246"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

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