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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

66066219

Zinc Item 66066219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (3-amino-4-methyl-phenyl)-(5,6,7…

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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)	3.52	6.04	-10	3	6	0	87	340.379	5	↓ MOL2 SDF SMILES Flexibase

66074245

Zinc Item 66074245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl-(4,5,6-trimethoxy-1H-indol-2-yl)methanone phenyl-(4,5,6-trimethoxy-1H-indo…

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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)	3.66	7.4	-11.27	1	5	0	61	311.337	5	↓ MOL2 SDF SMILES Flexibase

66074246

Zinc Item 66074246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-(4,5,6-trimethoxy-1H-indol-2-yl)methanone (4-methoxyphenyl)-(4,5,6-trimeth…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1240	0.33	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	4200	0.30	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	450	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	4200	0.30	Functional ≤ 10μM
Z81335	Z81335	HCT-15 (Colon Adenocarcinoma Cells)	450	0.36	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	1240	0.33	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)	3.72	6.71	-11.28	1	6	0	70	341.363	6	↓ MOL2 SDF SMILES Flexibase

66074247

Zinc Item 66074247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluoro-4-methoxy-phenyl)-(4,5,6-trimethoxy-1H-indol-2-yl)methanone (3-fluoro-4-methoxy-phenyl)-(4,5…

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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)	3.81	6.79	-14.1	1	6	0	70	359.353	6	↓ MOL2 SDF SMILES Flexibase

66074248

Zinc Item 66074248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-(4,5,6-trimethoxy-1H-indol-2-yl)methanone p-tolyl-(4,5,6-trimethoxy-1H-ind…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	10000	0.29	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1090	0.35	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	2800	0.32	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	610	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035	Z80035	B16 (Melanoma Cells)	10000	0.29	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	2800	0.32	Functional ≤ 10μM
Z81335	Z81335	HCT-15 (Colon Adenocarcinoma Cells)	610	0.36	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	1090	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)	4.11	8.08	-10.98	1	5	0	61	325.364	5	↓ MOL2 SDF SMILES Flexibase

66074277

Zinc Item 66074277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(5-hydroxy-1H-indol-2-yl)methanone (4-fluorophenyl)-(5-hydroxy-1H-i…

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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)	3.52	5.36	-8.27	2	3	0	53	255.248	2	↓ MOL2 SDF SMILES Flexibase

66074278

Zinc Item 66074278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(5-hydroxy-1H-indol-2-yl)methanone (4-chlorophenyl)-(5-hydroxy-1H-i…

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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)	4.03	5.81	-7.95	2	3	0	53	271.703	2	↓ MOL2 SDF SMILES Flexibase

66074279

Zinc Item 66074279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-hydroxy-1H-indol-2-yl)-(p-tolyl)methanone (5-hydroxy-1H-indol-2-yl)-(p-tol…

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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)	3.80	5.97	-8.94	2	3	0	53	251.285	2	↓ MOL2 SDF SMILES Flexibase

66074280

Zinc Item 66074280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-hydroxy-1H-indol-2-yl)-(4-methoxyphenyl)methanone (5-hydroxy-1H-indol-2-yl)-(4-met…

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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)	3.41	4.6	-9.71	2	4	0	62	267.284	3	↓ MOL2 SDF SMILES Flexibase

66074281

Zinc Item 66074281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-hydroxy-1H-indol-2-yl)-[4-(trifluoromethoxy)phenyl]methanone (5-hydroxy-1H-indol-2-yl)-[4-(tr…

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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)	4.32	5.1	-7.61	2	4	0	62	321.254	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466121
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 = 466121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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