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

17995199

Zinc Item 17995199

Analogs

20721727
22055084
33794457
33794458
33794459

Draw Identity 99% 90% 80% 70%

Popular Name: Conduritol b epoxide Conduritol b epoxide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-2-E	Glucosylceramidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8900	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	8900	0.64	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)	-2.15	-9.59	-15.16	4	5	0	93	162.141	0	↓ MOL2 SDF SMILES Flexibase

13544548

Zinc Item 13544548

Analogs

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Popular Name: (1S,2R,3R,4S,5R,6S)-5-bromo-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (1S,2R,3R,4S,5R,6S)-5-bromo-7-ox…

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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)	-1.00	-5.57	-5.27	3	4	0	73	225.038	0	↓ MOL2 SDF SMILES Flexibase

56871273

Zinc Item 56871273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Violaxanthin Violaxanthin

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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)	8.99	15.16	-11.09	2	4	0	66	600.884	10	↓ MOL2 SDF SMILES Flexibase

56873997

Zinc Item 56873997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9'-cis-neoxanthin 9'-cis-neoxanthin

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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)	8.70	14.22	-10.1	3	4	0	73	600.884	9	↓ MOL2 SDF SMILES Flexibase

56873999

Zinc Item 56873999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-cis-violaxanthin 9-cis-violaxanthin

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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)	8.99	15.15	-11.06	2	4	0	66	600.884	10	↓ MOL2 SDF SMILES Flexibase

56874000

Zinc Item 56874000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: C13454; Xanthoxic acid C13454; Xanthoxic acid

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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)	2.40	4.32	-58.01	1	4	-1	73	265.329	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	2.29	-11.32	2	4	0	70	266.337	3	↓ MOL2 SDF SMILES Flexibase

56874016

Zinc Item 56874016

Analogs

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Popular Name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al (3S,5R,6S)-5,6-epoxy-3-hydroxy-5…

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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)	6.14	10.39	-12.92	1	3	0	50	382.544	7	↓ MOL2 SDF SMILES Flexibase

59211675

Zinc Item 59211675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al; CPD-7280 (3S,5R,6S)-5,6-epoxy-3-hydroxy-5…

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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)	5.97	11.02	-10	1	3	0	50	382.544	8	↓ MOL2 SDF SMILES Flexibase

59211679

Zinc Item 59211679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al; CPD-7197 5,6-epoxy-3-hydroxy-12'-apo-beta…

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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)	6.66	11.46	-14.07	1	3	0	50	408.582	8	↓ MOL2 SDF SMILES Flexibase

59211680

Zinc Item 59211680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al; CPD-7197 5,6-epoxy-3-hydroxy-12'-apo-beta…

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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)	6.66	11.63	-12.19	1	3	0	50	408.582	8	↓ MOL2 SDF SMILES Flexibase

66055183

Zinc Item 66055183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-Difluoro-7-oxa-bicyclo[4.1.0]heptane 2,2-Difluoro-7-oxa-bicyclo[4.1.0…

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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)	1.68	2.78	-6.49	0	1	0	13	134.125	0	↓ MOL2 SDF SMILES Flexibase

66055184

Zinc Item 66055184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-Difluoro-7-oxa-bicyclo[4.1.0]heptane 2,2-Difluoro-7-oxa-bicyclo[4.1.0…

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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)	1.68	2.7	-4.81	0	1	0	13	134.125	0	↓ MOL2 SDF SMILES Flexibase

66055185

Zinc Item 66055185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-5,5-difluoro-1-methyl-7-oxabicyclo[4.1.0]heptane (1R,6R)-5,5-difluoro-1-methyl-7-…

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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)	2.13	3.4	-6.52	0	1	0	13	148.152	0	↓ MOL2 SDF SMILES Flexibase

66055186

Zinc Item 66055186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-5,5-difluoro-1-methyl-7-oxabicyclo[4.1.0]heptane (1S,6S)-5,5-difluoro-1-methyl-7-…

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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)	2.13	3.4	-6.53	0	1	0	13	148.152	0	↓ MOL2 SDF SMILES Flexibase

49067473

Zinc Item 49067473

Analogs

42921868
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(2R,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(…

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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)	4.11	9.85	-19.01	2	9	0	132	508.608	13	↓ MOL2 SDF SMILES Flexibase

49067475

Zinc Item 49067475

Analogs

42921868
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(2R,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(…

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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)	4.11	10.03	-16.88	2	9	0	132	508.608	13	↓ MOL2 SDF SMILES Flexibase

49067477

Zinc Item 49067477

Analogs

42921868
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(2S,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(…

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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)	4.11	8.87	-16.89	2	9	0	132	508.608	13	↓ MOL2 SDF SMILES Flexibase

49067479

Zinc Item 49067479

Analogs

42921868
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(2S,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(…

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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)	4.11	9.02	-15.7	2	9	0	132	508.608	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42701
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 = 42701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42701&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": "42701"        

    });
</script>