ZINC 12

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ZINC Item

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35633079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-5-methyl-indazol-3-ol 1-benzyl-5-methyl-indazol-3-ol

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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)	3.62	4.56	-8.79	1	3	0	38	238.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	5.32	-56.79	0	3	-1	41	237.282	2	↓ MOL2 SDF SMILES Flexibase

71551680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxo-ethyl]-1H-indazol-3-one 2-[2-[(3aR,7aS)-5-methyl-1,3,3a,…

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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	7.7	-18.34	1	5	0	58	311.385	2	↓ MOL2 SDF SMILES Flexibase

2784411

Analogs

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Popular Name: 1-(1-methylpyrazole-3-carbonyl)indazolin-3-one 1-(1-methylpyrazole-3-carbonyl)i…

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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	-0.44	-13.72	1	6	0	72	242.238	1	↓ MOL2 SDF SMILES Flexibase

64541993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-5-fluoro-3-oxo-indazol-1-yl)acetamide 2-(2-tert-butyl-5-fluoro-3-oxo-i…

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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)	0.29	2.98	-19.47	2	5	0	70	265.288	3	↓ MOL2 SDF SMILES Flexibase

64541994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-5-chloro-3-oxo-indazol-1-yl)acetamide 2-(2-tert-butyl-5-chloro-3-oxo-i…

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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	3.42	-18.74	2	5	0	70	281.743	3	↓ MOL2 SDF SMILES Flexibase

64541995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-6-chloro-3-oxo-indazol-1-yl)acetamide 2-(2-tert-butyl-6-chloro-3-oxo-i…

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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	3.43	-16.66	2	5	0	70	281.743	3	↓ MOL2 SDF SMILES Flexibase

66157370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-dimethylphenyl)-1H-indazol-3-one 2-(2,5-dimethylphenyl)-1H-indazo…

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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)	3.66	8.26	-12.11	1	3	0	38	238.29	1	↓ MOL2 SDF SMILES Flexibase

49400947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-acetamido-2-(4-fluorophenyl)-3-oxo-indazol-1-yl]-N-(2-ethylphenyl)acetamide 2-[5-acetamido-2-(4-fluorophenyl…

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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)	3.51	10.46	-33.32	2	7	0	85	446.482	6	↓ MOL2 SDF SMILES Flexibase

49400959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(2-anilino-2-oxo-ethyl)-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-(2-anilino-2-oxo-ethyl)-3-o…

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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)	3.32	9.55	-35.08	2	7	0	85	414.465	6	↓ MOL2 SDF SMILES Flexibase

49400962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(2,4-dimethylanilino)-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)	4.14	11.1	-35.58	2	7	0	85	442.519	6	↓ MOL2 SDF SMILES Flexibase

49400965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(2-ethylanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(2-ethylanilino)-2-oxo-e…

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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)	4.19	11.21	-34.99	2	7	0	85	442.519	7	↓ MOL2 SDF SMILES Flexibase

49400968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(2-methylanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(2-methylanilino)-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)	3.72	10.43	-35.44	2	7	0	85	428.492	6	↓ MOL2 SDF SMILES Flexibase

49400970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(3,4-dimethylanilino)-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)	4.14	10.76	-35.22	2	7	0	85	442.519	6	↓ MOL2 SDF SMILES Flexibase

49400973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(4-methoxyanilino)-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)	3.38	8.84	-36.18	2	8	0	94	444.491	7	↓ MOL2 SDF SMILES Flexibase

49400976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(3-methoxyanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(3-methoxyanilino)-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)	3.35	8.85	-38.45	2	8	0	94	444.491	7	↓ MOL2 SDF SMILES Flexibase

49400982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(5-fluoro-2-methyl-anilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(5-fluoro-2-methyl-anili…

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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)	3.86	10.5	-39.32	2	7	0	85	446.482	6	↓ MOL2 SDF SMILES Flexibase

49400985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(4-fluoroanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(4-fluoroanilino)-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)	3.48	9.62	-36.23	2	7	0	85	432.455	6	↓ MOL2 SDF SMILES Flexibase

49400987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-oxo-1-[2-oxo-2-(propylamino)ethyl]-2-phenyl-indazol-5-yl]propanamide N-[3-oxo-1-[2-oxo-2-(propylamino…

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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	7.42	-34.22	2	7	0	85	380.448	7	↓ MOL2 SDF SMILES Flexibase

49400989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(cyclopentylamino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(cyclopentylamino)-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)	3.02	8.83	-34.35	2	7	0	85	406.486	6	↓ MOL2 SDF SMILES Flexibase

49400991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1R)-1-methylpropyl]amino]-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-[[(1R)-1-methylpropyl]am…

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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)	2.83	8.43	-34.08	2	7	0	85	394.475	7	↓ MOL2 SDF SMILES Flexibase

49400995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1S)-1-methylpropyl]amino]-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-[[(1S)-1-methylpropyl]am…

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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)	2.83	8.43	-34.04	2	7	0	85	394.475	7	↓ MOL2 SDF SMILES Flexibase

49400997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-3-oxo-2-phenyl-indazol-5-yl]propanamide N-[1-[2-(2,3-dimethylanilino)-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)	4.12	10.99	-35.66	2	7	0	85	442.519	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19965
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 = 19965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19965&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": "19965"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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