ZINC 12

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ZINC Item

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13668840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methyl-phenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methyl-benzenesulfon N-(3-chloro-4-methyl-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)	6.01	12.21	-20.27	0	5	0	58	469.006	5	↓ MOL2 SDF SMILES Flexibase

13668846

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-isopropylphenyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	6.02	12.3	-20.45	0	5	0	58	448.588	6	↓ MOL2 SDF SMILES Flexibase

13669135

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2,4-dimethoxyphenyl)-4-methyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.00	10.25	-20.95	0	7	0	76	480.586	7	↓ MOL2 SDF SMILES Flexibase

13669557

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(3,5-dimethylphenyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.33	11.76	-21.23	0	5	0	58	434.561	5	↓ MOL2 SDF SMILES Flexibase

13669707

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfon N-[2-(3,4-dihydro-2H-quinolin-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)	5.83	12.59	-26.42	0	5	0	58	488.531	6	↓ MOL2 SDF SMILES Flexibase

13670273

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2-ethylphenyl)-4-methyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.82	12.62	-20.82	0	5	0	58	448.588	6	↓ MOL2 SDF SMILES Flexibase

13670383

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]benzenesulfonamide N-(3-chloro-4-fluoro-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)	5.28	11.44	-25.23	0	5	0	58	458.942	5	↓ MOL2 SDF SMILES Flexibase

13670449

Analogs

9540497

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-4-methyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.01	10.4	-21.18	0	6	0	67	450.56	6	↓ MOL2 SDF SMILES Flexibase

13670974

Analogs

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Popular Name: 4-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(m-tolyl)benzenesulfonamide 4-chloro-N-[2-(3,4-dihydro-2H-qu…

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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)	5.61	11.59	-19.32	0	5	0	58	454.979	5	↓ MOL2 SDF SMILES Flexibase

13671361

Analogs

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Popular Name: N-(4-chlorophenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]benzenesulfonamide N-(4-chlorophenyl)-N-[2-(3,4-dih…

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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)	5.19	11.39	-21.89	0	5	0	58	440.952	5	↓ MOL2 SDF SMILES Flexibase

13672042

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-fluorophenyl)-4-methoxy-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	4.73	9.79	-20.42	0	6	0	67	454.523	6	↓ MOL2 SDF SMILES Flexibase

13672977

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]benzenesulfonamide N-(3-chloro-4-methyl-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)	5.56	11.98	-25.25	0	5	0	58	454.979	5	↓ MOL2 SDF SMILES Flexibase

13673989

Analogs

10449595

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-fluoro-N-(p-tolyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.12	11.17	-19.36	0	5	0	58	438.524	5	↓ MOL2 SDF SMILES Flexibase

13674311

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.33	12.46	-12.9	0	5	0	58	434.561	5	↓ MOL2 SDF SMILES Flexibase

13674825

Analogs

10278505

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	4.57	10.57	-22.03	0	7	0	76	466.559	7	↓ MOL2 SDF SMILES Flexibase

13674835

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2,3-dimethylphenyl)-4-methyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.76	13.07	-12.91	0	5	0	58	448.588	5	↓ MOL2 SDF SMILES Flexibase

13675173

Analogs

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Popular Name: N-(3-chlorophenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methoxy-benzenesulfonamide N-(3-chlorophenyl)-N-[2-(3,4-dih…

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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)	5.22	10.69	-20.03	0	6	0	67	470.978	6	↓ MOL2 SDF SMILES Flexibase

13675287

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methoxy-N-phenyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	4.56	9.73	-21.01	0	6	0	67	436.533	6	↓ MOL2 SDF SMILES Flexibase

13675755

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-ethoxy-N-phenyl-benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	4.94	10.65	-20.77	0	6	0	67	450.56	7	↓ MOL2 SDF SMILES Flexibase

13675979

Analogs

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Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-4-methyl-N-(m-tolyl)benzenesulfonamide N-[2-(3,4-dihydro-2H-quinolin-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)	5.38	12.26	-22.8	0	5	0	58	434.561	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 149657
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 = 149657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=149657&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": "149657"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

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