ZINC 12

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ZINC Item

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748945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-5-(phenylcarbamoylamino)-2-pyrrolidino-benzamide N-phenethyl-5-(phenylcarbamoylam…

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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	10.27	-22.55	3	6	0	73	428.536	7	↓ MOL2 SDF SMILES Flexibase

748946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-2-pyrrolidino-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide N-phenethyl-2-pyrrolidino-5-[[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)	5.44	11.29	-21.75	3	6	0	73	496.533	8	↓ MOL2 SDF SMILES Flexibase

748947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(m-tolylcarbamoylamino)-N-phenethyl-2-pyrrolidino-benzamide 5-(m-tolylcarbamoylamino)-N-phen…

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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	10.92	-22.55	3	6	0	73	442.563	7	↓ MOL2 SDF SMILES Flexibase

748948

Analogs

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Popular Name: N-phenethyl-5-(p-tolylcarbamoylamino)-2-pyrrolidino-benzamide N-phenethyl-5-(p-tolylcarbamoyla…

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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)	5.02	10.95	-22.63	3	6	0	73	442.563	7	↓ MOL2 SDF SMILES Flexibase

748951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-fluorophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2-fluorophenyl)carbamoylamin…

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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)	4.69	-2.68	-15.22	3	6	0	73	446.526	7	↓ MOL2 SDF SMILES Flexibase

748952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-2-pyrrolidino-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide N-phenethyl-2-pyrrolidino-5-[[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)	5.42	11.57	-19	3	6	0	73	496.533	8	↓ MOL2 SDF SMILES Flexibase

748953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2-bromophenyl)carbamoylamino…

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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	11.02	-19.42	3	6	0	73	507.432	7	↓ MOL2 SDF SMILES Flexibase

748954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(3-bromophenyl)carbamoylamino…

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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)	5.36	10.87	-24.39	3	6	0	73	507.432	7	↓ MOL2 SDF SMILES Flexibase

748955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-cyanophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(3-cyanophenyl)carbamoylamino…

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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)	4.30	-2.07	-21.96	3	7	0	97	453.546	7	↓ MOL2 SDF SMILES Flexibase

748957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,4-difluorophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,4-difluorophenyl)carbamoyl…

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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)	4.83	10.45	-19.65	3	6	0	73	464.516	7	↓ MOL2 SDF SMILES Flexibase

748958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,4-dimethoxyphenyl)carbamoy…

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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)	4.61	10.17	-14.95	3	8	0	92	488.588	9	↓ MOL2 SDF SMILES Flexibase

748959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,6-dimethylphenyl)carbamoyl…

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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)	4.44	-2.63	-16.21	3	6	0	73	456.59	7	↓ MOL2 SDF SMILES Flexibase

748960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-5-(p-phenetylcarbamoylamino)-2-pyrrolidino-benzamide N-phenethyl-5-(p-phenetylcarbamo…

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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	-3.41	-17.51	3	7	0	82	472.589	9	↓ MOL2 SDF SMILES Flexibase

748961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-ethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(4-ethylphenyl)carbamoylamino…

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Activity (Go SEA)

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)	5.49	11.72	-22.47	3	6	0	73	456.59	8	↓ MOL2 SDF SMILES Flexibase

748962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(p-cumenylcarbamoylamino)-N-phenethyl-2-pyrrolidino-benzamide 5-(p-cumenylcarbamoylamino)-N-ph…

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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)	6.09	12.19	-22.43	3	6	0	73	470.617	8	↓ MOL2 SDF SMILES Flexibase

748963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-methoxyphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2-methoxyphenyl)carbamoylami…

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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	9.72	-20.8	3	7	0	83	458.562	8	↓ MOL2 SDF SMILES Flexibase

748964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(o-tolylcarbamoylamino)-N-phenethyl-2-pyrrolidino-benzamide 5-(o-tolylcarbamoylamino)-N-phen…

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Activity (Go SEA)

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)	4.97	12.36	-15.23	3	6	0	73	442.563	7	↓ MOL2 SDF SMILES Flexibase

748965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-2-pyrrolidino-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide N-phenethyl-2-pyrrolidino-5-[[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)	5.47	11.28	-23.76	3	6	0	73	496.533	8	↓ MOL2 SDF SMILES Flexibase

748966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,4-dimethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,4-dimethylphenyl)carbamoyl…

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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)	5.40	11.76	-22.67	3	6	0	73	456.59	7	↓ MOL2 SDF SMILES Flexibase

748967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-ethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(3-ethylphenyl)carbamoylamino…

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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)	5.46	11.68	-22.26	3	6	0	73	456.59	8	↓ MOL2 SDF SMILES Flexibase

748968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3,4-dimethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(3,4-dimethylphenyl)carbamoyl…

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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)	5.40	11.58	-22.49	3	6	0	73	456.59	7	↓ MOL2 SDF SMILES Flexibase

748969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,3-dimethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,3-dimethylphenyl)carbamoyl…

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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)	5.37	11.77	-22.47	3	6	0	73	456.59	7	↓ MOL2 SDF SMILES Flexibase

748970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chloro-4-fluoro-phenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(3-chloro-4-fluoro-phenyl)car…

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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)	5.34	10.78	-26	3	6	0	73	480.971	7	↓ MOL2 SDF SMILES Flexibase

748971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-ethylphenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2-ethylphenyl)carbamoylamino…

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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)	5.44	11.91	-21.46	3	6	0	73	456.59	8	↓ MOL2 SDF SMILES Flexibase

748973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,6-dichlorophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(2,6-dichlorophenyl)carbamoyl…

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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	11.26	-20.43	3	6	0	73	497.426	7	↓ MOL2 SDF SMILES Flexibase

748974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-cyanophenyl)carbamoylamino]-N-phenethyl-2-pyrrolidino-benzamide 5-[(4-cyanophenyl)carbamoylamino…

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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)	4.33	-2.05	-19.93	3	7	0	97	453.546	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 833
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 = 833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=833&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": "833"        

    });
</script>

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