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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49917683

Zinc Item 49917683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-6-(3-chloroanilino)-1H-benzimidazole-4,7-dione 5-bromo-6-(3-chloroanilino)-1H-b…

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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)	2.32	5.45	-36.36	0	5	-1	73	351.567	1	↓ MOL2 SDF SMILES Flexibase

53033315

Zinc Item 53033315

Analogs

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Popular Name: 6-(3-bromoanilino)-5-chloro-2-methyl-1H-benzimidazole-4,7-dione 6-(3-bromoanilino)-5-chloro-2-me…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	800	0.41	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	800	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	800	0.41	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	800	0.41	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)	2.41	5.24	-37.22	0	5	-1	73	365.594	1	↓ MOL2 SDF SMILES Flexibase

53033408

Zinc Item 53033408

Analogs

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Popular Name: 5-chloro-6-(2,4-difluoroanilino)-2-methyl-1H-benzimidazole-4,7-dione 5-chloro-6-(2,4-difluoroanilino)…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	800	0.39	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	1000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	1000	0.38	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	800	0.39	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)	1.88	4.88	-33.61	0	5	-1	73	322.678	1	↓ MOL2 SDF SMILES Flexibase

26148215

Zinc Item 26148215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-iodophenyl)amino]-2-(2-pyridyl)-1H-benzimidazole-4,7-dione 5-[(4-iodophenyl)amino]-2-(2-pyr…

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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)	3.27	6.48	-45.31	0	6	-1	86	441.208	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.15	-14.61	2	6	0	88	442.216	3	↓ MOL2 SDF SMILES Flexibase

49563601

Zinc Item 49563601

Analogs

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Popular Name: 5-chloro-6-[4-(trifluoromethoxy)anilino]-1H-benzimidazole-4,7-dione 5-chloro-6-[4-(trifluoromethoxy)…

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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)	2.51	4.65	-32.63	0	6	-1	83	356.667	3	↓ MOL2 SDF SMILES Flexibase

49563697

Zinc Item 49563697

Analogs

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Popular Name: 5-bromo-6-(3-bromoanilino)-1H-benzimidazole-4,7-dione 5-bromo-6-(3-bromoanilino)-1H-be…

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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)	2.45	5.56	-36.19	0	5	-1	73	396.018	1	↓ MOL2 SDF SMILES Flexibase

49563700

Zinc Item 49563700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(4-ethoxyanilino)-2-(4-pyridyl)-1H-benzimidazole-4,7-dione 5-chloro-6-(4-ethoxyanilino)-2-(…

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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)	2.80	6.14	-38.07	0	7	-1	96	393.81	4	↓ MOL2 SDF SMILES Flexibase

49563702

Zinc Item 49563702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-bromoanilino)-5-chloro-2-(2-pyridyl)-1H-benzimidazole-4,7-dione 6-(3-bromoanilino)-5-chloro-2-(2…

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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)	3.29	6.52	-42.13	0	6	-1	86	428.653	2	↓ MOL2 SDF SMILES Flexibase

49567256

Zinc Item 49567256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(2-fluoroanilino)-1H-benzimidazole-4,7-dione 5-chloro-6-(2-fluoroanilino)-1H-…

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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)	1.65	4.76	-40.13	0	5	-1	73	290.661	1	↓ MOL2 SDF SMILES Flexibase

49567401

Zinc Item 49567401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-6-[3-(trifluoromethyl)anilino]-1H-benzimidazole-4,7-dione 5-bromo-6-[3-(trifluoromethyl)an…

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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)	2.54	5.95	-32.52	0	5	-1	73	385.119	2	↓ MOL2 SDF SMILES Flexibase

49567430

Zinc Item 49567430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(4-ethylanilino)-2-methyl-1H-benzimidazole-4,7-dione 5-chloro-6-(4-ethylanilino)-2-me…

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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)	2.54	6.06	-38.16	0	5	-1	73	314.752	2	↓ MOL2 SDF SMILES Flexibase

49573635

Zinc Item 49573635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(3-chloroanilino)-2-(4-pyridyl)-1H-benzimidazole-4,7-dione 5-chloro-6-(3-chloroanilino)-2-(…

Find On: PubMed — Wikipedia — Google

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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)	3.02	6.53	-34.89	0	6	-1	86	384.202	2	↓ MOL2 SDF SMILES Flexibase

49573640

Zinc Item 49573640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(4-chloro-3-fluoro-anilino)-2-(4-pyridyl)-1H-benzimidazole-4,7-dione 5-chloro-6-(4-chloro-3-fluoro-an…

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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)	3.13	6.59	-37.02	0	6	-1	86	402.192	2	↓ MOL2 SDF SMILES Flexibase

49573641

Zinc Item 49573641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-(3,4-dichloroanilino)-2-(4-pyridyl)-1H-benzimidazole-4,7-dione 5-chloro-6-(3,4-dichloroanilino)…

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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)	3.65	6.85	-34.61	0	6	-1	86	418.647	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9146
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 = 9146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9146&filter.purchasability=annotated

Embed Link to Results

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