ZINC 12

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)	0.46	8.78	-68.92	0	4	-1	62	260.244	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	7.97	-26.64	1	4	0	65	261.252	1	↓ MOL2 SDF SMILES Flexibase

672

Analogs

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Popular Name: USAN) USAN)

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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	8.16	-28.42	1	6	0	78	319.357	6	↓ MOL2 SDF SMILES Flexibase

5562428

Analogs

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Popular Name: 1-allyl-N-[(4-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(4-fluorophenyl)methy…

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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)	2.17	6.91	-52.02	1	5	-1	74	351.357	5	↓ MOL2 SDF SMILES Flexibase

5562431

Analogs

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Popular Name: 1-allyl-N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxamide 1-allyl-N-(1,3-benzodioxol-5-ylm…

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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)	1.90	7.54	-56.21	1	7	-1	93	377.376	5	↓ MOL2 SDF SMILES Flexibase

5562435

Analogs

6557232

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-N-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(2-fluorophenyl)methy…

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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)	2.12	6.87	-60.95	1	5	-1	74	351.357	5	↓ MOL2 SDF SMILES Flexibase

5562439

Analogs

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Popular Name: 1-allyl-3-(1H-benzoimidazol-2-yl)-2-hydroxy-quinolin-4-one 1-allyl-3-(1H-benzoimidazol-2-yl…

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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	7.99	-55.66	1	5	-1	74	316.34	3	↓ MOL2 SDF SMILES Flexibase

5563237

Analogs

5694919
5737705

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-benzyl-2-hydroxy-1-isopentyl-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)	3.02	8.33	-57.18	1	5	-1	74	363.437	6	↓ MOL2 SDF SMILES Flexibase

5563241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-[(2-chlorophenyl)methyl]-2-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)	3.65	8.76	-58.14	1	5	-1	74	397.882	6	↓ MOL2 SDF SMILES Flexibase

5563243

Analogs

5737715
5737718

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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)	3.58	11.21	-56.51	1	5	-1	74	377.464	6	↓ MOL2 SDF SMILES Flexibase

5563246

Analogs

5737715
5737718

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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)	3.58	11.22	-56.6	1	5	-1	74	377.464	6	↓ MOL2 SDF SMILES Flexibase

5563250

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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)	3.98	8.17	-56.4	1	6	-1	83	413.881	6	↓ MOL2 SDF SMILES Flexibase

5563313

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(3-pyridylmethyl)quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(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)	1.25	5.8	-55.97	1	6	-1	87	350.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.24	-65.01	2	6	0	88	351.406	5	↓ MOL2 SDF SMILES Flexibase

5563315

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(5-chloro-2-methoxy-phenyl)-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)	3.45	7.42	-59.89	1	6	-1	83	399.854	5	↓ MOL2 SDF SMILES Flexibase

5563318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	2.96	8.12	-56.45	1	7	-1	100	393.419	6	↓ MOL2 SDF SMILES Flexibase

5563320

Analogs

39550213

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Popular Name: N-(2,4-dichlorophenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(2,4-dichlorophenyl)-2-hydroxy…

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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	8.62	-50.98	1	5	-1	74	404.273	4	↓ MOL2 SDF SMILES Flexibase

5563323

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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)	3.45	7.43	-56.15	1	6	-1	83	399.854	5	↓ MOL2 SDF SMILES Flexibase

5563325

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-N-(3-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-N-(3-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)	2.82	6.79	-62.7	1	6	-1	83	365.409	5	↓ MOL2 SDF SMILES Flexibase

5563327

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(2-sulfamoylphenyl)-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(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)	1.43	4.51	-59.82	3	8	-1	134	414.463	5	↓ MOL2 SDF SMILES Flexibase

5781201

Analogs

5781203

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Popular Name: [3,4-dihydroxy-5-(2-hydroxy-4-oxo-1-pyridyl)-tetrahydrofuran-2-yl]methyl [3,4-dihydroxy-5-(2-hydroxy-4-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)	-0.04	-5.93	-21.89	3	8	0	118	299.279	5	↓ MOL2 SDF SMILES Flexibase

5781203

Analogs

5781201

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Popular Name: [3,4-dihydroxy-5-(2-hydroxy-4-oxo-1-pyridyl)-tetrahydrofuran-2-yl]methyl [3,4-dihydroxy-5-(2-hydroxy-4-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)	-0.04	-5.68	-22.7	3	8	0	118	299.279	5	↓ MOL2 SDF SMILES Flexibase

5781297

Analogs

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Popular Name: N'-(4-aminophenyl)sulfonyl-2-hydroxy-4-oxo-1-propyl-quinoline-3-carbohydrazide N'-(4-aminophenyl)sulfonyl-2-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)	0.59	1.38	-66.24	4	9	-1	146	415.451	6	↓ MOL2 SDF SMILES Flexibase

5781624

Analogs

5781642

Draw Identity 99% 90% 80% 70%

Popular Name: [3,4-dihydroxy-5-(2-hydroxy-4-oxo-1-pyridyl)-tetrahydrofuran-2-yl]methyl [3,4-dihydroxy-5-(2-hydroxy-4-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)	0.53	-5.78	-21.6	3	8	0	118	313.306	6	↓ MOL2 SDF SMILES Flexibase

5781642

Analogs

5781624

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Popular Name: [3,4-dihydroxy-5-(2-hydroxy-4-oxo-1-pyridyl)-tetrahydrofuran-2-yl]methyl [3,4-dihydroxy-5-(2-hydroxy-4-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)	0.53	-5.53	-22.33	3	8	0	118	313.306	6	↓ MOL2 SDF SMILES Flexibase

6050929

Analogs

6783381

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Popular Name: N-(1-adamantyl)-1-hexyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-hexyl-2-hydrox…

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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	10.66	-60.41	1	5	-1	74	421.561	7	↓ MOL2 SDF SMILES Flexibase

6878556

Analogs

6364634

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Popular Name: N-(1-adamantyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-ethyl-2-hydrox…

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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)	3.27	7.57	-60.42	1	5	-1	74	365.453	3	↓ MOL2 SDF SMILES Flexibase

6878557

Analogs

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Popular Name: N-(2-chloroethyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(2-chloroethyl)-1-ethyl-2-hydr…

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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)	0.95	3.88	-53.78	1	5	-1	74	293.73	4	↓ MOL2 SDF SMILES Flexibase

6878558

Analogs

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Popular Name: 1-ethyl-N-(2-furylmethyl)-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-ethyl-N-(2-furylmethyl)-2-hydr…

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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)	1.00	4.4	-57.04	1	6	-1	87	311.317	4	↓ MOL2 SDF SMILES Flexibase

6878559

Analogs

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Popular Name: N'-(3,5-dinitrobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3,5-dinitrobenzoyl)-1-ethyl-…

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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)	0.98	6.34	-52.16	2	13	-1	195	440.348	6	↓ MOL2 SDF SMILES Flexibase

6878560

Analogs

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Popular Name: N'-(3-chlorobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3-chlorobenzoyl)-1-ethyl-2-h…

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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)	1.79	7.47	-55.51	2	7	-1	103	384.799	4	↓ MOL2 SDF SMILES Flexibase

6878561

Analogs

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Popular Name: 1-ethyl-2-hydroxy-N'-(3-nitrobenzoyl)-4-oxo-quinoline-3-carbohydrazide 1-ethyl-2-hydroxy-N'-(3-nitroben…

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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)	1.07	5.67	-58.79	2	10	-1	149	395.351	5	↓ MOL2 SDF SMILES Flexibase

6878562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-hydroxy-N'-({2-nitrophenyl}carbonyl)-2-oxo-1,2-dihydroquinoline-3-carbohydrazide 1-ethyl-4-hydroxy-N'-({2-nitroph…

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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)	1.05	6.4	-69.79	2	10	-1	149	395.351	5	↓ MOL2 SDF SMILES Flexibase

6878565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-bromo-2-hydroxy-phenyl)methyleneaminoamino]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic 7-[(5-bromo-2-hydroxy-phenyl)met…

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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)	3.46	9.5	-67.72	2	7	-1	107	447.24	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	10.27	-97.61	1	7	-2	110	446.232	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.49	-17.36	3	7	0	104	448.248	5	↓ MOL2 SDF SMILES Flexibase

6878566

Analogs

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Popular Name: 1-ethyl-6-fluoro-N-[(2-hydroxyphenyl)methyleneamino]-7-[(2-hydroxyphenyl)methyleneaminoamino]-4-oxo- 1-ethyl-6-fluoro-N-[(2-hydroxyph…

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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)	4.21	-1.94	-35.22	4	9	0	128	487.491	7	↓ MOL2 SDF SMILES Flexibase

6878875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-2-hydroxy-6,7-dimethoxy-N-methyl-4-oxo-quinoline-3-carboxamide 1-allyl-2-hydroxy-6,7-dimethoxy-…

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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)	0.23	2.25	-54.83	1	7	-1	93	317.321	5	↓ MOL2 SDF SMILES Flexibase

9134707

Analogs

9134709

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Popular Name: ethyl-N-[[3-(2-furyl)-1-methyl-propyl]carbamoylmethyl]-oxo-BLAHcarboxamide ethyl-N-[[3-(2-furyl)-1-methyl-p…

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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	-0.59	-27.13	2	9	0	111	439.468	8	↓ MOL2 SDF SMILES Flexibase

9134709

Analogs

9134707

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-N-[[3-(2-furyl)-1-methyl-propyl]carbamoylmethyl]-oxo-BLAHcarboxamide ethyl-N-[[3-(2-furyl)-1-methyl-p…

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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	-0.59	-27.04	2	9	0	111	439.468	8	↓ MOL2 SDF SMILES Flexibase

9134780

Analogs

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Popular Name: ethyl-oxo-N-[2-phenyl-1-(thiazol-2-ylcarbamoyl)ethyl]-BLAHcarboxamide ethyl-oxo-N-[2-phenyl-1-(thiazol…

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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)	1.95	-1.64	-28.56	2	9	0	111	490.541	7	↓ MOL2 SDF SMILES Flexibase

9134846

Analogs

13623598

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Popular Name: methyl methyl

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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)	1.90	1.24	-26.95	1	10	0	116	499.564	8	↓ MOL2 SDF SMILES Flexibase

9134904

Analogs

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Popular Name: N-[1-(3-dimethylaminopropylcarbamoyl)-3-methyl-butyl]-ethyl-oxo-BLAHcarboxamide N-[1-(3-dimethylaminopropylcarba…

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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)	1.35	-0.62	-61.36	3	9	1	103	459.567	10	↓ MOL2 SDF SMILES Flexibase

9134909

Analogs

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Popular Name: ethyl-N-[1-[2-(2-hydroxyethoxy)ethylcarbamoyl]ethyl]-oxo-BLAHcarboxamide ethyl-N-[1-[2-(2-hydroxyethoxy)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)	-1.00	-5.15	-27.92	3	10	0	128	419.434	9	↓ MOL2 SDF SMILES Flexibase

9421850

Analogs

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Popular Name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-N-(4-pyridylmethyl)quinoline-3-carboxamide 7-(4-acetylpiperazin-1-yl)-1-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)	-1.00	8.61	-31.77	1	8	0	88	451.502	5	↓ MOL2 SDF SMILES Flexibase

9422142

Analogs

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Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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)	-0.59	7.77	-77.35	2	8	1	93	477.582	5	↓ MOL2 SDF SMILES Flexibase

9422143

Analogs

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Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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)	-0.59	7.79	-75.65	2	8	1	93	477.582	5	↓ MOL2 SDF SMILES Flexibase

9422303

Analogs

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Popular Name: 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-quinolin-4-one 1-cyclopropyl-6,7-difluoro-8-met…

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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)	1.07	9.72	-21.12	0	7	0	64	469.488	5	↓ MOL2 SDF SMILES Flexibase

9422344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-(2-pyridylmethyl)quinoline-3-carboxamide 1-cyclopropyl-7-(4-ethylpiperazi…

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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)	0.12	-1.5	-68.77	2	7	1	71	450.538	6	↓ MOL2 SDF SMILES Flexibase

9422379

Analogs

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Popular Name: 7-ethyl-10-oxo-4-[4-(3-pyridylthiocarbamoyl)piperazin-1-yl]-3,5,7-triazabicyclo[4.4.0]deca-1,3,5,8-t 7-ethyl-10-oxo-4-[4-(3-pyridylth…

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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)	1.08	-4.17	-66.38	1	10	-1	119	438.493	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	-4.06	-94.45	2	10	0	120	439.501	6	↓ MOL2 SDF SMILES Flexibase

44430380

Analogs

39245950
44405537

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Popular Name: 4-hydroxy-2-pentadecyl-quinoline-3-carboxylic 4-hydroxy-2-pentadecyl-quinoline…

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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)	7.79	17.05	-70.16	1	4	-1	73	398.567	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.74	15.04	-138.8	0	4	-2	76	397.559	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.73	14.59	-42.7	2	4	0	74	399.575	15	↓ MOL2 SDF SMILES Flexibase

20118264

Analogs

20781326
20781329

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-8-(4-ethylpiperazine-1-carbonyl)-11-methyl-6-(3-methyl-2-thienyl)-6,7-dihydropyrido[2,1-d][1,5] (6R)-8-(4-ethylpiperazine-1-carb…

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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)	3.87	11.87	-21.51	0	5	0	46	479.671	3	↓ MOL2 SDF SMILES Flexibase

20118262

Analogs

20781326
20781329

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-8-(4-ethylpiperazine-1-carbonyl)-11-methyl-6-(3-methyl-2-thienyl)-6,7-dihydropyrido[2,1-d][1,5] (6S)-8-(4-ethylpiperazine-1-carb…

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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)	3.87	11.82	-21.97	0	5	0	46	479.671	3	↓ MOL2 SDF SMILES Flexibase

49917744

Analogs

34527683
26498008

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methyl-amino]propoxy]phenyl]-5-methyl-9-oxo-10H-acridine-4-carb N-[4-[3-[(3,4-dimethoxyphenyl)me…

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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)	4.43	14.75	-61.95	3	8	1	94	566.678	11	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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