ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1373717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinol 8-[[benzyl-[(1-tert-butyltetrazo…

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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)	1.84	7.69	-13.52	1	9	0	98	460.538	7	↓ MOL2 SDF SMILES Flexibase

1373721

Analogs

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Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3- 8-[[(1-tert-butyltetrazol-5-yl)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)	2.01	7.06	-15.87	1	9	0	98	478.528	7	↓ MOL2 SDF SMILES Flexibase

1373735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-benzyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin 8-[[(1-tert-amyltetrazol-5-yl)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)	2.35	7.26	-16.8	1	9	0	98	474.565	8	↓ MOL2 SDF SMILES Flexibase

1373739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g 8-[[(1-tert-amyltetrazol-5-yl)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)	2.51	8.24	-13.42	1	9	0	98	492.555	8	↓ MOL2 SDF SMILES Flexibase

1373740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-p-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinol 8-[[(1-tert-amyltetrazol-5-yl)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)	2.40	7.52	-13.1	1	10	0	107	504.591	9	↓ MOL2 SDF SMILES Flexibase

1373866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[benzyl-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol- 2-[5-[[benzyl-[(7-keto-3,6-dihyd…

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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)	0.90	6.62	-17.97	1	11	0	124	490.52	10	↓ MOL2 SDF SMILES Flexibase

1373870

Analogs

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Popular Name: 2-[5-[[(4-fluorobenzyl)-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl 2-[5-[[(4-fluorobenzyl)-[(7-keto…

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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)	1.06	7.77	-15.85	1	11	0	124	508.51	10	↓ MOL2 SDF SMILES Flexibase

1373872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-p-anisyl-amino]methyl]tetrazol 2-[5-[[(7-keto-3,6-dihydro-2H-[1…

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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)	0.95	7	-16.47	1	12	0	134	520.546	11	↓ MOL2 SDF SMILES Flexibase

1373882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-o-anisyl-amino]methyl]tetrazol 2-[5-[[(7-keto-3,6-dihydro-2H-[1…

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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)	0.91	7.14	-19.41	1	12	0	134	520.546	11	↓ MOL2 SDF SMILES Flexibase

1373884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3- 8-[[(1-tert-butyltetrazol-5-yl)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)	2.29	7.56	-15.99	1	9	0	98	474.565	7	↓ MOL2 SDF SMILES Flexibase

1373886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g 8-[[(1-tert-amyltetrazol-5-yl)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)	2.80	8.89	-12.38	1	9	0	98	488.592	8	↓ MOL2 SDF SMILES Flexibase

1374004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(4-methylbenzyl)amino]methyl]t 2-[5-[[(7-keto-3,6-dihydro-2H-[1…

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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)	1.35	8.38	-15.99	1	11	0	124	504.547	10	↓ MOL2 SDF SMILES Flexibase

1374798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dio 8-[[[(1S)-1-(1-tert-butyltetrazo…

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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)	3.07	8.15	-21.16	1	9	0	98	506.582	8	↓ MOL2 SDF SMILES Flexibase

1374799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dio 8-[[[(1R)-1-(1-tert-butyltetrazo…

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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)	3.07	8.27	-24.26	1	9	0	98	506.582	8	↓ MOL2 SDF SMILES Flexibase

1374814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1S)-1-[(4-fluorobenzyl)-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino 2-[5-[(1S)-1-[(4-fluorobenzyl)-[…

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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)	2.12	9.18	-22.15	1	11	0	124	536.564	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	10.77	-64.17	2	11	1	126	537.572	11	↓ MOL2 SDF SMILES Flexibase

1374815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1R)-1-[(4-fluorobenzyl)-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino 2-[5-[(1R)-1-[(4-fluorobenzyl)-[…

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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)	2.12	8.97	-22.13	1	11	0	124	536.564	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	10.37	-53.25	2	11	1	126	537.572	11	↓ MOL2 SDF SMILES Flexibase

1374822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1S)-1-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-o-anisyl-amino]propyl]t 2-[5-[(1S)-1-[(7-keto-3,6-dihydr…

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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)	1.97	8.13	-17.02	1	12	0	134	548.6	12	↓ MOL2 SDF SMILES Flexibase

1374823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1R)-1-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-o-anisyl-amino]propyl]t 2-[5-[(1R)-1-[(7-keto-3,6-dihydr…

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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)	1.97	8.39	-24.61	1	12	0	134	548.6	12	↓ MOL2 SDF SMILES Flexibase

1374900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1S)-1-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(4-methylbenzyl)amino]p 2-[5-[(1S)-1-[(7-keto-3,6-dihydr…

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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)	2.41	9.79	-21.89	1	11	0	124	532.601	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	11.38	-60.16	2	11	1	126	533.609	11	↓ MOL2 SDF SMILES Flexibase

1374901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1R)-1-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(4-methylbenzyl)amino]p 2-[5-[(1R)-1-[(7-keto-3,6-dihydr…

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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)	2.41	10.74	-15.46	1	11	0	124	532.601	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	11.1	-44.2	2	11	1	126	533.609	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223521
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 = 223521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223521&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": "223521"        

    });
</script>

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Structural Results Found: (before additional filtering)

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