ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11984088

Analogs

11984094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-ethoxyphenyl)ethyl]-2,4-dimethyl-6-thia-3,4-diazabicyclo[3.3.0]octa-2,7,9-triene-7-carboxami N-[1-(4-ethoxyphenyl)ethyl]-2,4-…

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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)	3.50	-0.54	-10.82	1	5	0	56	343.452	5	↓ MOL2 SDF SMILES Flexibase

11984094

Analogs

11984088

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-ethoxyphenyl)ethyl]-2,4-dimethyl-6-thia-3,4-diazabicyclo[3.3.0]octa-2,7,9-triene-7-carboxami N-[1-(4-ethoxyphenyl)ethyl]-2,4-…

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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)	3.50	-0.54	-10.8	1	5	0	56	343.452	5	↓ MOL2 SDF SMILES Flexibase

11984784

Analogs

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Popular Name: N-[(4-fluoro-3-methyl-phenyl)methyl]-2,4-dimethyl-6-thia-3,4-diazabicyclo[3.3.0]octa-2,7,9-triene-7- N-[(4-fluoro-3-methyl-phenyl)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)	3.05	-0.32	-9.87	1	4	0	47	317.389	3	↓ MOL2 SDF SMILES Flexibase

13257010

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(1,3-…

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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)	1.98	7.91	-50.37	1	6	-1	87	376.845	5	↓ MOL2 SDF SMILES Flexibase

13257011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(1,3-…

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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)	1.98	8.05	-50.12	1	6	-1	87	376.845	5	↓ MOL2 SDF SMILES Flexibase

13257358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	0.95	6.71	-54.41	1	8	-1	106	402.452	7	↓ MOL2 SDF SMILES Flexibase

13257359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	0.95	6.63	-54.89	1	8	-1	106	402.452	7	↓ MOL2 SDF SMILES Flexibase

13257949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(1,3-dimethylthieno[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)	1.47	7.46	-50.45	1	6	-1	87	360.39	5	↓ MOL2 SDF SMILES Flexibase

13257950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(1,3-dimethylthieno[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)	1.47	7.6	-50.13	1	6	-1	87	360.39	5	↓ MOL2 SDF SMILES Flexibase

13258345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(1,3-dimethylthieno[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)	1.75	8.2	-53.01	1	6	-1	87	356.427	5	↓ MOL2 SDF SMILES Flexibase

13258346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(1,3-dimethylthieno[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)	1.75	8.11	-53.48	1	6	-1	87	356.427	5	↓ MOL2 SDF SMILES Flexibase

13259289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(1,3-…

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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)	1.93	8.05	-55.02	1	6	-1	87	376.845	5	↓ MOL2 SDF SMILES Flexibase

13259290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(1,3-…

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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)	1.93	7.62	-50.15	1	6	-1	87	376.845	5	↓ MOL2 SDF SMILES Flexibase

13261623

Analogs

39308432

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]methyl]benzoic 4-[[(1,3-dimethylthieno[4,5-d]py…

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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)	2.42	5.98	-54.02	1	6	-1	87	328.373	4	↓ MOL2 SDF SMILES Flexibase

13427571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3R)-3-[(1,3-dimethylthieno[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)	1.36	6.82	-52.97	1	7	-1	96	372.426	6	↓ MOL2 SDF SMILES Flexibase

13427572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3S)-3-[(1,3-dimethylthieno[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)	1.36	6.75	-53.38	1	7	-1	96	372.426	6	↓ MOL2 SDF SMILES Flexibase

13428052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(1,3-dimethylthieno[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)	1.30	7.39	-53.23	1	6	-1	87	342.4	5	↓ MOL2 SDF SMILES Flexibase

13428053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]-3-phenyl-propanoic (3R)-3-[(1,3-dimethylthieno[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)	1.30	6.7	-56.31	1	6	-1	87	342.4	5	↓ MOL2 SDF SMILES Flexibase

13429462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-(1,3-dimethylthieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic 3-[benzyl-(1,3-dimethylthieno[4,…

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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)	2.27	8.43	-46.4	0	6	-1	78	356.427	6	↓ MOL2 SDF SMILES Flexibase

14234717

Analogs

14234721

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-3-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]thieno[4,5-d]pyrazole-5-carboxamide 1-isobutyl-3-methyl-N-[(1S)-1-(4…

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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	4.58	-16.27	3	7	0	107	420.56	6	↓ MOL2 SDF SMILES Flexibase

14234721

Analogs

14234717

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-3-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]thieno[4,5-d]pyrazole-5-carboxamide 1-isobutyl-3-methyl-N-[(1R)-1-(4…

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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	4.25	-16.12	3	7	0	107	420.56	6	↓ MOL2 SDF SMILES Flexibase

66726444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(dimethylaminomethyl)phenyl]methyl]-N-ethyl-1,3-dimethyl-thieno[2,3-c]pyrazole-5-carboxamide N-[[4-(dimethylaminomethyl)pheny…

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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)	2.93	10.73	-44.25	1	5	1	43	371.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	8.26	-12.29	0	5	0	41	370.522	6	↓ MOL2 SDF SMILES Flexibase

41969450

Analogs

12752167

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxy-3-methoxy-phenyl)methyl]-1,3-dimethyl-thieno[2,3-c]pyrazole-5-carboxamide N-[(4-ethoxy-3-methoxy-phenyl)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)	2.53	6.47	-12.52	1	6	0	65	359.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64935
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 = 64935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64935&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": "64935"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was