ZINC 12

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ZINC Item

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36213706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-(3,4,5-trimethoxyphenyl)propanamide N-[2-oxo-2-(2,3,4-trifluoroanili…

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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)	4.01	9.86	-16.18	1	7	0	77	468.472	11	↓ MOL2 SDF SMILES Flexibase

53637284

Analogs

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Popular Name: 3-(3-fluoro-4-methoxy-phenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxo-ethyl]propanamide 3-(3-fluoro-4-methoxy-phenyl)-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)	3.69	9.37	-16.17	1	5	0	59	390.48	8	↓ MOL2 SDF SMILES Flexibase

53637362

Analogs

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Popular Name: 3-(3-fluoro-4-methoxy-phenyl)-N-[2-(2-methylanilino)-2-oxo-ethyl]-N-propyl-propanamide 3-(3-fluoro-4-methoxy-phenyl)-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)	4.58	10.74	-15.46	1	5	0	59	386.467	9	↓ MOL2 SDF SMILES Flexibase

13261682

Analogs

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Popular Name: 2-[[2-[3-(4-fluorophenyl)propanoyl-methyl-amino]acetyl]amino]benzoic 2-[[2-[3-(4-fluorophenyl)propano…

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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	8.89	-57.5	1	6	-1	90	357.361	7	↓ MOL2 SDF SMILES Flexibase

13261746

Analogs

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Popular Name: 2-[[2-[3-(4-chlorophenyl)propanoyl-methyl-amino]acetyl]amino]benzoic 2-[[2-[3-(4-chlorophenyl)propano…

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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)	3.88	9.34	-57.08	1	6	-1	90	373.816	7	↓ MOL2 SDF SMILES Flexibase

22994272

Analogs

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Popular Name: 3-(4-tert-butylphenyl)-N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]propanamide 3-(4-tert-butylphenyl)-N-[2-[(2-…

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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)	5.05	8.88	-10.67	2	5	0	67	382.504	8	↓ MOL2 SDF SMILES Flexibase

23002995

Analogs

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Popular Name: N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]-3-(3-methoxyphenyl)propanamide N-[2-[(2-methoxy-5-methyl-phenyl…

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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)	3.38	5.87	-12.48	2	6	0	77	356.422	8	↓ MOL2 SDF SMILES Flexibase

23002997

Analogs

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Popular Name: N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]-3-(p-tolyl)propanamide N-[2-[(2-methoxy-5-methyl-phenyl…

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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)	3.79	7.22	-10.97	2	5	0	67	340.423	7	↓ MOL2 SDF SMILES Flexibase

23003041

Analogs

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Popular Name: (3R)-3-acetamido-N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]-3-(p-tolyl)propanamide (3R)-3-acetamido-N-[2-[(2-methox…

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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)	1.57	6.19	-20.42	3	7	0	97	397.475	8	↓ MOL2 SDF SMILES Flexibase

23003043

Analogs

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Popular Name: (3S)-3-acetamido-N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]-3-(p-tolyl)propanamide (3S)-3-acetamido-N-[2-[(2-methox…

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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)	1.57	6.15	-20.05	3	7	0	97	397.475	8	↓ MOL2 SDF SMILES Flexibase

23013882

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-N-propyl-propanamide 3-(2-chlorophenyl)-N-[2-oxo-2-[(…

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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)	5.01	11.12	-13.71	1	4	0	49	412.839	8	↓ MOL2 SDF SMILES Flexibase

23013897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethoxyphenyl)-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-N-propyl-propanamide 3-(3,5-dimethoxyphenyl)-N-[2-oxo…

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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)	4.42	9.34	-15	1	6	0	68	438.446	10	↓ MOL2 SDF SMILES Flexibase

23038483

Analogs

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Popular Name: N-[2-[(2,6-difluorophenyl)amino]-2-oxo-ethyl]-N-ethyl-3-(2-hydroxyphenyl)propanamide N-[2-[(2,6-difluorophenyl)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)	3.70	7.19	-21.59	2	5	0	70	362.376	7	↓ MOL2 SDF SMILES Flexibase

23039404

Analogs

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Popular Name: N-[2-[(2-bromophenyl)amino]-2-oxo-ethyl]-3-(3-chloro-4-methyl-phenyl)propanamide N-[2-[(2-bromophenyl)amino]-2-ox…

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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)	4.73	8.35	-9.71	2	4	0	58	409.711	6	↓ MOL2 SDF SMILES Flexibase

55548681

Analogs

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Popular Name: N-[2-(4-bromoanilino)-2-oxo-ethyl]-3-(2-fluorophenyl)propanamide N-[2-(4-bromoanilino)-2-oxo-ethy…

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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)	3.84	7.15	-10.85	2	4	0	58	379.229	6	↓ MOL2 SDF SMILES Flexibase

55548830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-bromoanilino)-2-oxo-ethyl]-3-(4-fluorophenyl)propanamide N-[2-(4-bromoanilino)-2-oxo-ethy…

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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)	3.88	7.19	-10.62	2	4	0	58	379.229	6	↓ MOL2 SDF SMILES Flexibase

67059349

Analogs

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Popular Name: N-[2-(4-ethoxyanilino)-2-oxo-ethyl]-3-methyl-3-phenyl-butanamide N-[2-(4-ethoxyanilino)-2-oxo-eth…

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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)	4.07	7.47	-10.01	2	5	0	67	354.45	8	↓ MOL2 SDF SMILES Flexibase

40656022

Analogs

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Popular Name: (2S)-N-(2-anilino-2-oxo-ethyl)-3-(4-fluorophenyl)-2-methyl-propanamide (2S)-N-(2-anilino-2-oxo-ethyl)-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)	3.30	7.03	-10.04	2	4	0	58	314.36	6	↓ MOL2 SDF SMILES Flexibase

40656023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-anilino-2-oxo-ethyl)-3-(4-fluorophenyl)-2-methyl-propanamide (2R)-N-(2-anilino-2-oxo-ethyl)-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)	3.30	7.03	-10.07	2	4	0	58	314.36	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41026
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 = 41026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41026&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": "41026"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results