ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562160

Analogs

34987125

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-adamantyl)BLAHcarboxamide N-(2-adamantyl)BLAHcarboxamide

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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)	6.17	-2.43	-8.6	1	2	0	29	367.539	2	↓ MOL2 SDF SMILES Flexibase

53316222

Analogs

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Popular Name: (4-methylsulfonylpiperazin-1-yl)-thieno[3,2-b]benzothiophen-2-yl-methanone (4-methylsulfonylpiperazin-1-yl)…

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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)	2.92	5.84	-17.6	0	5	0	58	380.516	2	↓ MOL2 SDF SMILES Flexibase

53356489

Analogs

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Popular Name: 1-[4-(thieno[3,2-b]benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(thieno[3,2-b]benzothiophen…

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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)	3.17	9.21	-14.05	0	4	0	41	358.488	1	↓ MOL2 SDF SMILES Flexibase

22705012

Analogs

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Popular Name: N-(1,3,4-thiadiazol-2-yl)thieno[4,5-b]benzothiophene-2-carboxamide N-(1,3,4-thiadiazol-2-yl)thieno[…

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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)	3.82	7.11	-15.53	1	4	0	55	317.42	2	↓ MOL2 SDF SMILES Flexibase

23012794

Analogs

16059145

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2-morpholinoacetyl)amino]phenyl]thieno[4,5-b]benzothiophene-2-carboxamide N-[4-[(2-morpholinoacetyl)amino]…

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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)	4.52	7.07	-16.91	2	6	0	71	451.573	5	↓ MOL2 SDF SMILES Flexibase

23041661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(thieno[4,5-b]benzothiophene-2-carbonylamino)ethyl]furan-2-carboxamide N-[2-(thieno[4,5-b]benzothiophen…

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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	5.94	-15.55	2	5	0	71	370.455	5	↓ MOL2 SDF SMILES Flexibase

26140158

Analogs

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Popular Name: N-(cyclobutylmethyl)thieno[4,5-b]benzothiophene-2-carboxamide N-(cyclobutylmethyl)thieno[4,5-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)	4.45	8.61	-9.83	1	2	0	29	301.436	3	↓ MOL2 SDF SMILES Flexibase

14226730

Analogs

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Popular Name: N-[1-(4-ethoxybenzoyl)-4-piperidyl]thieno[4,5-b]benzothiophene-2-carboxamide N-[1-(4-ethoxybenzoyl)-4-piperid…

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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)	4.82	11	-16.02	1	5	0	59	464.612	5	↓ MOL2 SDF SMILES Flexibase

14242048

Analogs

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Popular Name: N-([1,2,4]triazolo[4,5-a]pyridin-3-ylmethyl)thieno[4,5-b]benzothiophene-2-carboxamide N-([1,2,4]triazolo[4,5-a]pyridin…

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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)	3.74	9.87	-16.35	1	5	0	59	364.455	3	↓ MOL2 SDF SMILES Flexibase

69516251

Analogs

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Popular Name: N-[3-(pyrimidin-2-ylamino)propyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[3-(pyrimidin-2-ylamino)propyl…

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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)	3.75	9.01	-13.94	2	5	0	67	368.487	6	↓ MOL2 SDF SMILES Flexibase

65492805

Analogs

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Popular Name: N-(2-methoxy-3-pyridyl)thieno[3,2-b]benzothiophene-2-carboxamide N-(2-methoxy-3-pyridyl)thieno[3,…

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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)	4.21	6.29	-9.58	1	4	0	51	340.429	3	↓ MOL2 SDF SMILES Flexibase

65500500

Analogs

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Popular Name: N-[(4-hydroxyphenyl)methyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[(4-hydroxyphenyl)methyl]thien…

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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	6.69	-10.31	2	3	0	49	339.441	3	↓ MOL2 SDF SMILES Flexibase

65521269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[(2S)-2-methyl-3-(2-oxopyrroli…

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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)	3.90	9.03	-15.51	1	4	0	49	372.515	5	↓ MOL2 SDF SMILES Flexibase

65521270

Analogs

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Popular Name: N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[(2R)-2-methyl-3-(2-oxopyrroli…

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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)	3.90	9.04	-14.99	1	4	0	49	372.515	5	↓ MOL2 SDF SMILES Flexibase

65521325

Analogs

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Popular Name: N-(4-hydroxy-3-pyridyl)thieno[3,2-b]benzothiophene-2-carboxamide N-(4-hydroxy-3-pyridyl)thieno[3,…

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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)	3.28	7.92	-29.87	2	4	0	62	326.402	2	↓ MOL2 SDF SMILES Flexibase

69739332

Analogs

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Popular Name: N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[[(3S)-1-(2,2,2-trifluoroethyl…

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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)	4.86	9.91	-49.17	2	3	1	34	399.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	7.58	-10.44	1	3	0	32	398.475	5	↓ MOL2 SDF SMILES Flexibase

69739333

Analogs

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Popular Name: N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thieno[3,2-b]benzothiophene-2-carboxamide N-[[(3R)-1-(2,2,2-trifluoroethyl…

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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)	4.86	9.87	-49.67	2	3	1	34	399.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	7.54	-11.26	1	3	0	32	398.475	5	↓ MOL2 SDF SMILES Flexibase

48949625

Analogs

16510761

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-(thieno[3,2-b]benzothiophene-2-carbonylamino)urea 1-methyl-3-(thieno[3,2-b]benzoth…

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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)	2.81	4.06	-13.31	3	5	0	70	305.384	2	↓ MOL2 SDF SMILES Flexibase

49248261

Analogs

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Popular Name: N-(2-methoxyethyl)-N-methyl-thieno[3,2-b]benzothiophene-2-carboxamide N-(2-methoxyethyl)-N-methyl-thie…

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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)	3.63	8.15	-13.46	0	3	0	30	305.424	4	↓ MOL2 SDF SMILES Flexibase

49248801

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-N-methyl-thieno[3,2-b]benzothiophene-2-carboxamide N-(2-amino-2-oxo-ethyl)-N-methyl…

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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)	2.38	4.68	-17.74	2	4	0	63	304.396	3	↓ MOL2 SDF SMILES Flexibase

49299166

Analogs

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Popular Name: N-(2-bromoallyl)thieno[3,2-b]benzothiophene-2-carboxamide N-(2-bromoallyl)thieno[3,2-b]ben…

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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)	4.51	7.7	-8.4	1	2	0	29	352.278	3	↓ MOL2 SDF SMILES Flexibase

49426856

Analogs

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Popular Name: N-(cyanomethyl)-N-ethyl-thieno[3,2-b]benzothiophene-2-carboxamide N-(cyanomethyl)-N-ethyl-thieno[3…

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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	8.69	-13.77	0	3	0	44	300.408	3	↓ MOL2 SDF SMILES Flexibase

49429870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-N-methyl-thieno[3,2-b]benzothiophene-2-carboxamide N-isobutyl-N-methyl-thieno[3,2-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)	4.77	9.56	-10.52	0	2	0	20	303.452	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1687
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 = 1687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1687&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": "1687"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was