ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13252948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-methoxybenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-methoxybenzoyl)hydra…

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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)	1.27	4.65	-59.23	2	7	-1	108	319.337	6	↓ MOL2 SDF SMILES Flexibase

13252962

Analogs

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Popular Name: 1-[2-[N'-(3-chlorobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(3-chlorobenzoyl)hydraz…

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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)	1.87	5.84	-58.16	2	6	-1	98	323.756	5	↓ MOL2 SDF SMILES Flexibase

13252984

Analogs

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Popular Name: 1-[2-[N'-(4-methylbenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-methylbenzoyl)hydraz…

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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)	1.66	6.01	-59.51	2	6	-1	98	303.338	5	↓ MOL2 SDF SMILES Flexibase

13253014

Analogs

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Popular Name: 1-[2-[N'-(4-ethoxybenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-ethoxybenzoyl)hydraz…

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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)	1.64	5.59	-58.88	2	7	-1	108	333.364	7	↓ MOL2 SDF SMILES Flexibase

13253036

Analogs

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Popular Name: 1-[2-[N'-(4-isobutoxybenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-isobutoxybenzoyl)hyd…

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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)	2.39	7.07	-58.6	2	7	-1	108	361.418	8	↓ MOL2 SDF SMILES Flexibase

13254441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-isopropoxybenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-isopropoxybenzoyl)hy…

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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)	2.01	6.18	-59.38	2	7	-1	108	347.391	7	↓ MOL2 SDF SMILES Flexibase

13254480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-tert-butylbenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-tert-butylbenzoyl)hy…

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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)	2.92	7.65	-58.84	2	6	-1	98	345.419	6	↓ MOL2 SDF SMILES Flexibase

13254545

Analogs

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Popular Name: 1-[2-[N'-(4-ethylbenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-ethylbenzoyl)hydrazi…

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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)	2.13	6.77	-59.13	2	6	-1	98	317.365	6	↓ MOL2 SDF SMILES Flexibase

13254567

Analogs

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Popular Name: 1-[2-[N'-(2,5-dichlorobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(2,5-dichlorobenzoyl)hy…

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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)	2.50	6.36	-58.82	2	6	-1	98	358.201	5	↓ MOL2 SDF SMILES Flexibase

13254733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(2,4-dimethylbenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(2,4-dimethylbenzoyl)hy…

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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)	2.04	6.67	-59.3	2	6	-1	98	317.365	5	↓ MOL2 SDF SMILES Flexibase

13255297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-nitrobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-nitrobenzoyl)hydrazi…

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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)	1.17	6	-57.8	2	9	-1	144	334.308	6	↓ MOL2 SDF SMILES Flexibase

13255311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(3-nitrobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(3-nitrobenzoyl)hydrazi…

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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)	1.15	5.99	-60.36	2	9	-1	144	334.308	6	↓ MOL2 SDF SMILES Flexibase

13255333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-bromobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-bromobenzoyl)hydrazi…

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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)	2.02	5.95	-57.09	2	6	-1	98	368.207	5	↓ MOL2 SDF SMILES Flexibase

13255352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(2-bromobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(2-bromobenzoyl)hydrazi…

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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)	1.97	5.95	-59.94	2	6	-1	98	368.207	5	↓ MOL2 SDF SMILES Flexibase

13255373

Analogs

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Popular Name: 1-[2-[N'-(4-fluorobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-fluorobenzoyl)hydraz…

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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)	1.37	5.4	-57.42	2	6	-1	98	307.301	5	↓ MOL2 SDF SMILES Flexibase

13255537

Analogs

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Popular Name: 1-[2-(N'-benzoylhydrazino)-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-(N'-benzoylhydrazino)-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)	1.21	5.33	-59.79	2	6	-1	98	289.311	5	↓ MOL2 SDF SMILES Flexibase

13255571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-ethoxy-3-methoxy-benzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-ethoxy-3-methoxy-ben…

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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	5.47	-60.1	2	8	-1	117	363.39	8	↓ MOL2 SDF SMILES Flexibase

13255601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-butoxy-3-methoxy-benzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-butoxy-3-methoxy-ben…

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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)	2.30	7.05	-59.7	2	8	-1	117	391.444	10	↓ MOL2 SDF SMILES Flexibase

13255636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[N'-(4-chlorobenzoyl)hydrazino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[N'-(4-chlorobenzoyl)hydraz…

Find On: PubMed — Wikipedia — Google

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)	1.89	5.85	-57.23	2	6	-1	98	323.756	5	↓ MOL2 SDF SMILES Flexibase

14244885

Analogs

16594235
16594236

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-dimethyl-benzenesulfonamide 3-[[(2-cyclopentylacetyl)amino]c…

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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)	1.55	3.7	-15.5	2	7	0	96	353.444	6	↓ MOL2 SDF SMILES Flexibase

68889755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-cyclopentylacetyl)-3-methoxy-4-propoxy-benzohydrazide N'-(2-cyclopentylacetyl)-3-metho…

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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)	2.79	6.59	-11.07	2	6	0	77	334.416	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66968
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 = 66968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66968&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": "66968"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results