ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66251027

Zinc Item 66251027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-methyl-3-methylene-6-[(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14 (2R,6R)-2-methyl-3-methylene-6-[…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81115-4-O	KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other	Other	4900	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81115	Z81115	KB (Squamous Cell Carcinoma)	4900	0.23	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)	5.33	15.47	-49.68	0	4	-1	74	453.643	6	↓ MOL2 SDF SMILES Flexibase

66251028

Zinc Item 66251028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2-methyl-3-methylene-6-[(4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14 (2S,6R)-2-methyl-3-methylene-6-[…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81115-4-O	KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other	Other	4900	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81115	Z81115	KB (Squamous Cell Carcinoma)	4900	0.23	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)	5.33	15.28	-48.98	0	4	-1	74	453.643	6	↓ MOL2 SDF SMILES Flexibase

66251029

Zinc Item 66251029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,1 (2R,6R)-6-[(4S,5S,7S,10S,13R,14R…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-5-E	Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic	Eukaryotes	4200	0.22	Binding ≤ 10μM
Z81115-4-O	KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other	Other	1000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2_MOUSE	P29477	Nitric Oxide Synthase, Inducible, Mouse	4200	0.22	Binding ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1000	0.25	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)	4.42	12.44	-52.05	1	5	-1	94	469.642	6	↓ MOL2 SDF SMILES Flexibase

66251030

Zinc Item 66251030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-6-[(4S,5R,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,1 (2R,6R)-6-[(4S,5R,7S,10S,13R,14R…

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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)	4.42	12.32	-51.52	1	5	-1	94	469.642	6	↓ MOL2 SDF SMILES Flexibase

66251031

Zinc Item 66251031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,1 (2S,6R)-6-[(4S,5S,7S,10S,13R,14R…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-5-E	Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic	Eukaryotes	4200	0.22	Binding ≤ 10μM
Z81115-4-O	KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other	Other	1000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2_MOUSE	P29477	Nitric Oxide Synthase, Inducible, Mouse	4200	0.22	Binding ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1000	0.25	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)	4.42	12.28	-51.17	1	5	-1	94	469.642	6	↓ MOL2 SDF SMILES Flexibase

66251032

Zinc Item 66251032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-6-[(4S,5R,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,1 (2S,6R)-6-[(4S,5R,7S,10S,13R,14R…

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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)	4.42	12.14	-51.11	1	5	-1	94	469.642	6	↓ MOL2 SDF SMILES Flexibase

66251064

Zinc Item 66251064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,10S,13R,14R,17R)-17-[(1R,5R)-6-methoxy-1,5-dimethyl-hept-6-enyl]-4,10,13-trimethyl-2,4,5,6,7, (4S,5S,10S,13R,14R,17R)-17-[(1R,…

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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)	5.65	14.84	-8.98	0	3	0	43	454.695	7	↓ MOL2 SDF SMILES Flexibase

66251065

Zinc Item 66251065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,10S,13R,14R,17R)-17-[(1R,5R)-6-methoxy-1,5-dimethyl-hept-6-enyl]-4,10,13-trimethyl-2,4,5,6,7, (4S,5R,10S,13R,14R,17R)-17-[(1R,…

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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)	5.65	14.99	-7.86	0	3	0	43	454.695	7	↓ MOL2 SDF SMILES Flexibase

66251066

Zinc Item 66251066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,10S,13R,14R,17R)-17-[(1R,5S)-6-methoxy-1,5-dimethyl-hept-6-enyl]-4,10,13-trimethyl-2,4,5,6,7, (4S,5S,10S,13R,14R,17R)-17-[(1R,…

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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)	5.65	14.85	-9	0	3	0	43	454.695	7	↓ MOL2 SDF SMILES Flexibase

66251067

Zinc Item 66251067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,10S,13R,14R,17R)-17-[(1R,5S)-6-methoxy-1,5-dimethyl-hept-6-enyl]-4,10,13-trimethyl-2,4,5,6,7, (4S,5R,10S,13R,14R,17R)-17-[(1R,…

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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)	5.65	15	-7.93	0	3	0	43	454.695	7	↓ MOL2 SDF SMILES Flexibase

64539233

Zinc Item 64539233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-5-E	Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic	Eukaryotes	1500	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2_MOUSE	P29477	Nitric Oxide Synthase, Inducible, Mouse	1500	0.24	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)	5.95	15.39	-12.12	0	4	0	60	468.678	7	↓ MOL2 SDF SMILES Flexibase

64539234

Zinc Item 64539234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-5-E	Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic	Eukaryotes	1500	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2_MOUSE	P29477	Nitric Oxide Synthase, Inducible, Mouse	1500	0.24	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)	5.95	15.2	-11.78	0	4	0	60	468.678	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 285347
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 = 285347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=285347&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": "285347"        

    });
</script>