ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13675292

Zinc Item 13675292

Analogs

32224082
32224084
34480334
34480336

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-6-methoxytetralin-2-yl]methyl]phenol 4-[[(2R)-6-methoxytetralin-2-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.39	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	2200	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	2600	0.39	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	2200	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)	4.36	7.65	-6.82	1	2	0	29	268.356	3	↓ MOL2 SDF SMILES Flexibase

13675294

Zinc Item 13675294

Analogs

32224082
32224084
34480334
34480336

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-6-methoxytetralin-2-yl]methyl]phenol 4-[[(2S)-6-methoxytetralin-2-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.39	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	2200	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	2600	0.39	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	2200	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)	4.36	7.64	-6.81	1	2	0	29	268.356	3	↓ MOL2 SDF SMILES Flexibase

49257505

Zinc Item 49257505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,5-dimethylphenyl)methyl]tetralin-2-ol (2R)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.68	9.72	-3.54	1	1	0	20	266.384	2	↓ MOL2 SDF SMILES Flexibase

49257506

Zinc Item 49257506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,5-dimethylphenyl)methyl]tetralin-2-ol (2S)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.68	9.15	-3.91	1	1	0	20	266.384	2	↓ MOL2 SDF SMILES Flexibase

49257613

Zinc Item 49257613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2,5-dimethylphenyl)methyl]tetralin-2-amine (2R)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.72	9.63	-44.19	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase

49257615

Zinc Item 49257615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2,5-dimethylphenyl)methyl]tetralin-2-amine (2S)-2-[(2,5-dimethylphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.72	9.14	-45.48	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase

49346354

Zinc Item 49346354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-chloro-6-fluoro-phenyl)methyl]tetralin-2-ol (2R)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.60	8.47	-4.63	1	1	0	20	290.765	2	↓ MOL2 SDF SMILES Flexibase

49346358

Zinc Item 49346358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-chloro-6-fluoro-phenyl)methyl]tetralin-2-ol (2S)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.60	8.68	-4.1	1	1	0	20	290.765	2	↓ MOL2 SDF SMILES Flexibase

49346585

Zinc Item 49346585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-chloro-6-fluoro-phenyl)methyl]tetralin-2-amine (2R)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.64	8.11	-39.75	3	1	1	28	290.789	2	↓ MOL2 SDF SMILES Flexibase

49346587

Zinc Item 49346587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-chloro-6-fluoro-phenyl)methyl]tetralin-2-amine (2S)-2-[(2-chloro-6-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.64	8.56	-38.44	3	1	1	28	290.789	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222753
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 = 222753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222753&filter.purchasability=annotated

Embed Link to Results

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