ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40129590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.07	4.89	-25.67	3	10	0	137	404.423	9	↓ MOL2 SDF SMILES Flexibase

22691702

Analogs

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Popular Name: N-(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-3-(2,2-dimethylpropanoylamino)-N-isobutyl-benzamide N-(6-amino-1-isobutyl-2,4-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)	3.16	6.89	-21.17	4	9	0	130	457.575	8	↓ MOL2 SDF SMILES Flexibase

13407433

Analogs

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Popular Name: 3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-methyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-butyl-2,4-dioxo-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)	1.30	5.18	-61.71	3	12	-1	187	404.359	7	↓ MOL2 SDF SMILES Flexibase

13407437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-methyl-carbamoyl]benzoic 4-[(6-amino-1-butyl-2,4-dioxo-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)	1.41	4.6	-62.84	3	9	-1	141	359.362	6	↓ MOL2 SDF SMILES Flexibase

13408355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-isobutyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-butyl-2,4-dioxo-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	7.36	-62.62	3	12	-1	187	446.44	9	↓ MOL2 SDF SMILES Flexibase

13408359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-isobutyl-carbamoyl]benzoic 4-[(6-amino-1-butyl-2,4-dioxo-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)	2.53	6.85	-64.39	3	9	-1	141	401.443	8	↓ MOL2 SDF SMILES Flexibase

13409515

Analogs

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Popular Name: 3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-propyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-butyl-2,4-dioxo-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)	2.17	6.88	-62.91	3	12	-1	187	432.413	9	↓ MOL2 SDF SMILES Flexibase

13409519

Analogs

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Popular Name: 4-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-propyl-carbamoyl]benzoic 4-[(6-amino-1-butyl-2,4-dioxo-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)	2.29	6.28	-64.37	3	9	-1	141	387.416	8	↓ MOL2 SDF SMILES Flexibase

13410252

Analogs

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Popular Name: 3-[(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-butyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-isobutyl-2,4-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)	2.42	6.92	-64.33	3	12	-1	187	446.44	9	↓ MOL2 SDF SMILES Flexibase

13410255

Analogs

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Popular Name: 4-[(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-butyl-carbamoyl]benzoic 4-[(6-amino-1-isobutyl-2,4-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)	2.53	6.56	-64.5	3	9	-1	141	401.443	8	↓ MOL2 SDF SMILES Flexibase

13411016

Analogs

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Popular Name: 3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-ethyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-butyl-2,4-dioxo-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)	1.67	6.12	-62.95	3	12	-1	187	418.386	8	↓ MOL2 SDF SMILES Flexibase

13411019

Analogs

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Popular Name: 4-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-ethyl-carbamoyl]benzoic 4-[(6-amino-1-butyl-2,4-dioxo-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)	1.78	5.52	-64.37	3	9	-1	141	373.389	7	↓ MOL2 SDF SMILES Flexibase

13411123

Analogs

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Popular Name: 3-[(6-amino-2,4-dioxo-1-propyl-pyrimidin-5-yl)-butyl-carbamoyl]-5-nitro-benzoic 3-[(6-amino-2,4-dioxo-1-propyl-p…

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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)	2.17	6.88	-62.92	3	12	-1	187	432.413	9	↓ MOL2 SDF SMILES Flexibase

13411126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-2,4-dioxo-1-propyl-pyrimidin-5-yl)-butyl-carbamoyl]benzoic 4-[(6-amino-2,4-dioxo-1-propyl-p…

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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	6.28	-64.13	3	9	-1	141	387.416	8	↓ MOL2 SDF SMILES Flexibase

13417285

Analogs

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Popular Name: 3-[(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-(3-methoxypropyl)carbamoyl]-5-nitro-benzoic 3-[(6-amino-1-isobutyl-2,4-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)	1.23	5.51	-66.59	3	13	-1	196	462.439	10	↓ MOL2 SDF SMILES Flexibase

13417287

Analogs

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Popular Name: 4-[(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-(3-methoxypropyl)carbamoyl]benzoic 4-[(6-amino-1-isobutyl-2,4-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)	1.35	4.85	-67.51	3	10	-1	151	417.442	9	↓ MOL2 SDF SMILES Flexibase

14226960

Analogs

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Popular Name: N-(6-amino-2,4-dioxo-1-propyl-pyrimidin-5-yl)-N-butyl-2,3,4,5-tetrafluoro-benzamide N-(6-amino-2,4-dioxo-1-propyl-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)	2.82	6.69	-12.19	3	7	0	101	416.375	7	↓ MOL2 SDF SMILES Flexibase

14227155

Analogs

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Popular Name: N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-3-iodo-N-methyl-benzamide N-(6-amino-1-butyl-2,4-dioxo-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)	2.56	6.05	-15.97	3	7	0	101	442.257	5	↓ MOL2 SDF SMILES Flexibase

14234266

Analogs

7795963

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide N-(6-amino-1-butyl-2,4-dioxo-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)	1.71	6.03	-22.46	3	8	0	110	396.394	8	↓ MOL2 SDF SMILES Flexibase

14246769

Analogs

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Popular Name: N-(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-3-methoxy-N-(3-methoxypropyl)benzamide N-(6-amino-1-isobutyl-2,4-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)	1.47	4.29	-16.42	3	9	0	120	404.467	9	↓ MOL2 SDF SMILES Flexibase

14249267

Analogs

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Popular Name: N-(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-4-cyano-N-(3-methoxypropyl)benzamide N-(6-amino-1-isobutyl-2,4-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)	1.19	5.51	-15.89	3	9	0	134	399.451	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7111
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 = 7111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7111&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": "7111"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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