ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

55006336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[[2-(difluoromethoxy)-5-nitro-anilino]methylene]isoquinoline-1,3-dione (4E)-4-[[2-(difluoromethoxy)-5-n…

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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)	3.06	6.19	-14.8	2	8	0	117	375.287	5	↓ MOL2 SDF SMILES Flexibase

55006609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-propyl-benzamide 3-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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)	2.61	5.66	-22.31	3	6	0	91	349.39	5	↓ MOL2 SDF SMILES Flexibase

55007182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[[3-(difluoromethoxy)anilino]methylene]isoquinoline-1,3-dione (4E)-4-[[3-(difluoromethoxy)anil…

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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)	3.15	5.35	-15.5	2	5	0	71	330.29	4	↓ MOL2 SDF SMILES Flexibase

55007434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-2-methyl-phenyl]acetamide N-[5-[[(Z)-(1,3-dioxo-4-isoquino…

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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)	2.16	5.55	-21.14	3	6	0	91	335.363	3	↓ MOL2 SDF SMILES Flexibase

55007599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]phenyl]-N,N-dimethyl-acetamide 2-[4-[[(Z)-(1,3-dioxo-4-isoquino…

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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	6.69	-19.05	2	6	0	82	349.39	4	↓ MOL2 SDF SMILES Flexibase

55007630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-fluoro-4-methoxy-anilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(3-fluoro-4-methoxy-anil…

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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)	2.71	5.14	-13.4	2	5	0	71	312.3	3	↓ MOL2 SDF SMILES Flexibase

55007635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(4-isopropoxyanilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(4-isopropoxyanilino)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)	3.36	6.78	-12.45	2	5	0	71	322.364	4	↓ MOL2 SDF SMILES Flexibase

55007907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-ethyl-benzamide 4-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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	4.9	-16.75	3	6	0	91	335.363	4	↓ MOL2 SDF SMILES Flexibase

55008142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-ethoxy-4-methoxy-anilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(3-ethoxy-4-methoxy-anil…

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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)	2.58	5.9	-16.17	2	6	0	80	338.363	5	↓ MOL2 SDF SMILES Flexibase

55008271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N,N-dipropyl-benzamide 4-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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	9.02	-17.97	2	6	0	82	391.471	7	↓ MOL2 SDF SMILES Flexibase

55009951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-isobutyl-benzamide 4-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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)	2.88	6.42	-16.36	3	6	0	91	363.417	5	↓ MOL2 SDF SMILES Flexibase

55009999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[[(E)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]phenoxy]butanenitrile 4-[3-[[(E)-(1,3-dioxo-4-isoquino…

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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	7.37	-19.03	2	6	0	95	347.374	6	↓ MOL2 SDF SMILES Flexibase

55010310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[2-(2-methoxyethoxy)-4-methyl-anilino]methylene]isoquinoline-1,3-dione (4Z)-4-[[2-(2-methoxyethoxy)-4-m…

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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)	2.88	6.06	-16.86	2	6	0	80	352.39	6	↓ MOL2 SDF SMILES Flexibase

55010382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-methyl-benzamide 4-chloro-2-[[(Z)-(1,3-dioxo-4-is…

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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)	2.36	5.71	-19.35	3	6	0	91	355.781	3	↓ MOL2 SDF SMILES Flexibase

55010416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-ethoxyanilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(3-ethoxyanilino)methyle…

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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)	2.97	6	-14.54	2	5	0	71	308.337	4	↓ MOL2 SDF SMILES Flexibase

55010503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(4-ethoxy-2-methyl-anilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(4-ethoxy-2-methyl-anili…

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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)	3.37	6.79	-12.12	2	5	0	71	322.364	4	↓ MOL2 SDF SMILES Flexibase

55010505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-isobutyl-benzamide 2-chloro-4-[[(Z)-(1,3-dioxo-4-is…

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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)	3.48	6.97	-20.5	3	6	0	91	397.862	5	↓ MOL2 SDF SMILES Flexibase

55010790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-methyl-benzamide 2-chloro-4-[[(Z)-(1,3-dioxo-4-is…

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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)	2.36	4.58	-17.15	3	6	0	91	355.781	3	↓ MOL2 SDF SMILES Flexibase

55010799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(4-ethoxy-3-fluoro-anilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(4-ethoxy-3-fluoro-anili…

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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)	3.09	6.13	-16	2	5	0	71	326.327	4	↓ MOL2 SDF SMILES Flexibase

55010820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[4-ethoxy-3-(hydroxymethyl)anilino]methylene]isoquinoline-1,3-dione (4Z)-4-[[4-ethoxy-3-(hydroxymeth…

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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)	2.26	3.55	-15.97	3	6	0	91	338.363	5	↓ MOL2 SDF SMILES Flexibase

55010843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3,5-difluoro-4-methoxy-anilino)methylene]isoquinoline-1,3-dione (4Z)-4-[(3,5-difluoro-4-methoxy-…

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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	5.31	-13.94	2	5	0	71	330.29	3	↓ MOL2 SDF SMILES Flexibase

66887850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[[2-(3-methoxypropoxy)anilino]methylene]isoquinoline-1,3-dione (4E)-4-[[2-(3-methoxypropoxy)ani…

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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)	2.83	6.06	-12.45	2	6	0	80	352.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6	-17.12	2	6	0	80	352.39	7	↓ MOL2 SDF SMILES Flexibase

66887852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-[(1R)-1-methylpropyl]benzamide 4-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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)	2.96	6.69	-16.48	3	6	0	91	363.417	5	↓ MOL2 SDF SMILES Flexibase

66887853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-[(1S)-1-methylpropyl]benzamide 4-[[(Z)-(1,3-dioxo-4-isoquinolyl…

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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)	2.96	6.69	-16.48	3	6	0	91	363.417	5	↓ MOL2 SDF SMILES Flexibase

66887854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]-N-propyl-benzamide 2-chloro-4-[[(Z)-(1,3-dioxo-4-is…

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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)	3.24	6.22	-20.73	3	6	0	91	383.835	5	↓ MOL2 SDF SMILES Flexibase

66887876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-[[(E)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]benzamide N-tert-butyl-2-[[(E)-(1,3-dioxo-…

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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)	2.89	6.6	-13.16	3	6	0	91	363.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.24	-20.42	3	6	0	91	363.417	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 310633
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 = 310633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=310633&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": "310633"        

    });
</script>

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