ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-7,7-dimethyl-2,5-dioxo-N,1-diphenyl-6,8-dihydroquinoline-3-carboxamide N-ethyl-7,7-dimethyl-2,5-dioxo-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)	4.54	3.16	-21.83	0	5	0	59	414.505	4	↓ MOL2 SDF SMILES Flexibase

6728475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-7,7-dimethyl-2,5-dioxo-1-(p-tolyl)-6,8-dihydroquinoline-3-carboxamide N-butyl-7,7-dimethyl-2,5-dioxo-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)	4.11	1.31	-15.19	1	5	0	68	380.488	5	↓ MOL2 SDF SMILES Flexibase

6728477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide N-(2-chlorophenyl)-7,7-dimethyl-…

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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)	4.55	1.74	-16.31	1	5	0	68	420.896	3	↓ MOL2 SDF SMILES Flexibase

6728479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide N-(3-chlorophenyl)-7,7-dimethyl-…

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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	1.56	-17	1	5	0	68	420.896	3	↓ MOL2 SDF SMILES Flexibase

32955146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(3-fluorophenyl)-7,7-dimethyl-…

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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)	3.14	9.33	-15.73	0	4	0	63	310.328	1	↓ MOL2 SDF SMILES Flexibase

32955148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-acetyl-7,7-dimethyl-1-(4-nitrophenyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide N-acetyl-7,7-dimethyl-1-(4-nitro…

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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	9.72	-26.95	1	9	0	131	397.387	3	↓ MOL2 SDF SMILES Flexibase

32955150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(3,4-dimethylphenyl)-7,7-dimet…

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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)	3.83	10.6	-15.34	0	4	0	63	320.392	1	↓ MOL2 SDF SMILES Flexibase

32955152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2-fluorophenyl)-7,7-dimethyl-…

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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)	3.12	9.4	-18.03	0	4	0	63	310.328	1	↓ MOL2 SDF SMILES Flexibase

32955154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2-methoxyphenyl)-7,7-dimethyl…

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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)	3.01	8.71	-17.75	0	5	0	72	322.364	2	↓ MOL2 SDF SMILES Flexibase

32955155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-7,7-dimethyl-3-(2-phenyl-1,2,4-triazol-3-yl)-6,8-dihydroquinoline-2,5-dione 1-(4-methoxyphenyl)-7,7-dimethyl…

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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)	4.00	13.26	-22.33	0	7	0	79	440.503	4	↓ MOL2 SDF SMILES Flexibase

32955157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-6,8-dihydroquinoline-2,5 1-(4-methoxyphenyl)-3-[2-(4-meth…

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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)	4.06	12.58	-21.65	0	8	0	88	470.529	5	↓ MOL2 SDF SMILES Flexibase

32955159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-7,7-dimethyl-3-[2-(p-tolyl)-1,2,4-triazol-3-yl]-6,8-dihydroquinoline-2,5-dione 1-(4-methoxyphenyl)-7,7-dimethyl…

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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)	4.45	13.92	-21.53	0	7	0	79	454.53	4	↓ MOL2 SDF SMILES Flexibase

32955160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3-chloro-4-methyl-phenyl)-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquin 3-[2-(3-chloro-4-methyl-phenyl)-…

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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)	5.27	14.41	-19.59	0	7	0	79	488.975	4	↓ MOL2 SDF SMILES Flexibase

32955166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2,3-dihydro-1,4-benzodioxin-6…

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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)	2.51	8.41	-17.64	0	6	0	81	350.374	1	↓ MOL2 SDF SMILES Flexibase

32955168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(4-methoxyphenyl)-7,7-dimethyl…

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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)	2.85	8.58	-16.19	0	5	0	72	322.364	2	↓ MOL2 SDF SMILES Flexibase

32955170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2-chlorophenyl)-7,7-dimethyl-…

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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)	3.63	10.01	-16.87	0	4	0	63	326.783	1	↓ MOL2 SDF SMILES Flexibase

32955172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinoline- 3-[2-(2,4-dimethylphenyl)-1,2,4-…

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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)	5.04	14.97	-19.86	0	7	0	79	468.557	4	↓ MOL2 SDF SMILES Flexibase

32955173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dimethylphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2,3-dimethylphenyl)-7,7-dimet…

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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)	3.80	10.97	-15.52	0	4	0	63	320.392	1	↓ MOL2 SDF SMILES Flexibase

32955176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3-chloro-4-methyl-phenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1-(p-tolyl)-6,8-dihydroquinoline-2, 3-[2-(3-chloro-4-methyl-phenyl)-…

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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)	5.66	15.7	-19.19	0	6	0	70	472.976	3	↓ MOL2 SDF SMILES Flexibase

32955177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3-chloro-4-methyl-phenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1-phenyl-6,8-dihydroquinoline-2,5-d 3-[2-(3-chloro-4-methyl-phenyl)-…

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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)	5.21	15.09	-19.57	0	6	0	70	458.949	3	↓ MOL2 SDF SMILES Flexibase

32955179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1-phenyl-6,8-dihydroquinoline-2,5-dione 3-[2-(2,4-dimethylphenyl)-1,2,4-…

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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)	4.98	15.66	-19.78	0	6	0	70	438.531	3	↓ MOL2 SDF SMILES Flexibase

32955181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,7-dimethyl-1-phenyl-3-[2-(p-tolyl)-1,2,4-triazol-3-yl]-6,8-dihydroquinoline-2,5-dione 7,7-dimethyl-1-phenyl-3-[2-(p-to…

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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)	4.39	14.61	-21.46	0	6	0	70	424.504	3	↓ MOL2 SDF SMILES Flexibase

32955183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1-phenyl-6,8-dihydroquinoline-2,5-dione 3-[2-(2,3-dimethylphenyl)-1,2,4-…

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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)	4.96	15.78	-19.97	0	6	0	70	438.531	3	↓ MOL2 SDF SMILES Flexibase

32955185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,7-dimethyl-1-(m-tolyl)-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 7,7-dimethyl-1-(m-tolyl)-2,5-dio…

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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)	3.42	9.94	-15.38	0	4	0	63	306.365	1	↓ MOL2 SDF SMILES Flexibase

32955187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2,5-dimethoxyphenyl)-7,7-dime…

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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)	3.25	8.01	-18.15	0	6	0	81	352.39	3	↓ MOL2 SDF SMILES Flexibase

32955188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,7-dimethyl-1-(o-tolyl)-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 7,7-dimethyl-1-(o-tolyl)-2,5-dio…

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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)	3.40	10.19	-15.72	0	4	0	63	306.365	1	↓ MOL2 SDF SMILES Flexibase

32955190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(2,4-dimethoxyphenyl)-7,7-dime…

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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)	3.04	8.03	-18.02	0	6	0	81	352.39	3	↓ MOL2 SDF SMILES Flexibase

32955191

Analogs

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Popular Name: 1-(4-isopropylphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile 1-(4-isopropylphenyl)-7,7-dimeth…

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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	11.2	-14.9	0	4	0	63	334.419	2	↓ MOL2 SDF SMILES Flexibase

32955193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1-phenyl-6,8-dihydroquinoline-2,5-dione 3-[2-(2,4-difluorophenyl)-1,2,4-…

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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)	4.41	14.35	-19.88	0	6	0	70	446.457	3	↓ MOL2 SDF SMILES Flexibase

32955195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,7-dimethyl-2,5-dioxo-1-(2,4,6-trimethylphenyl)-6,8-dihydroquinoline-3-carbonitrile 7,7-dimethyl-2,5-dioxo-1-(2,4,6-…

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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)	4.41	11.9	-15.72	0	4	0	63	334.419	1	↓ MOL2 SDF SMILES Flexibase

32955196

Analogs

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Popular Name: ethyl 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)	3.34	10.84	-17.55	0	6	0	89	364.401	4	↓ MOL2 SDF SMILES Flexibase

32955206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-acetyl-1-[4-(diethylamino)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide N-acetyl-1-[4-(diethylamino)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)	2.44	11.32	-23.59	1	7	0	88	423.513	5	↓ MOL2 SDF SMILES Flexibase

32955211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,7-dimethyl-1-(p-tolyl)-3-[2-(p-tolyl)-1,2,4-triazol-3-yl]-6,8-dihydroquinoline-2,5-dione 7,7-dimethyl-1-(p-tolyl)-3-[2-(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)	4.84	15.27	-21.23	0	6	0	70	438.531	3	↓ MOL2 SDF SMILES Flexibase

32955212

Analogs

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Popular Name: ethyl 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)	2.13	10.6	-26.42	1	8	0	112	424.453	5	↓ MOL2 SDF SMILES Flexibase

32955214

Analogs

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Popular Name: N-formyl-1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide N-formyl-1-(4-methoxyphenyl)-7,7…

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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)	1.67	7.64	-24.33	1	7	0	94	368.389	3	↓ MOL2 SDF SMILES Flexibase

50662129

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2,5-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,6,7,8-tetrahydroquinoli N-[(3-fluorophenyl)methyl]-2,5-d…

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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)	1.68	8.02	-26.27	1	6	0	79	398.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.14	-59.48	0	6	-1	83	397.426	5	↓ MOL2 SDF SMILES Flexibase

50662132

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2,5-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,6,7,8-tetrahydroquinoli N-[(3-fluorophenyl)methyl]-2,5-d…

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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)	1.68	8.33	-23.31	1	6	0	79	398.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.3	-57.64	0	6	-1	83	397.426	5	↓ MOL2 SDF SMILES Flexibase

12402459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dichlorophenyl)-N-(3-dimethylaminopropyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbo 1-(3,4-dichlorophenyl)-N-(3-dime…

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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)	4.02	1.12	-45.79	2	6	1	73	465.401	6	↓ MOL2 SDF SMILES Flexibase

12402460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-N-phenacyl-6,8-dihydroquinoline-3-carboxamide 1-(4-fluorophenyl)-7,7-dimethyl-…

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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)	3.54	1.7	-19.46	1	6	0	85	446.478	5	↓ MOL2 SDF SMILES Flexibase

12402461

Analogs

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Popular Name: 1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-N-(2,2,6,6-tetramethyl-4-piperidyl)-6,8-dihydroquinoline-3 1-(3-chlorophenyl)-7,7-dimethyl-…

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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)	4.89	0.12	-42.89	3	6	1	85	485.048	3	↓ MOL2 SDF SMILES Flexibase

12402462

Analogs

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Popular Name: 1-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-ca 1-(3-chlorophenyl)-N-[2-(3,4-dim…

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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)	4.54	1.23	-21.23	1	7	0	87	509.002	7	↓ MOL2 SDF SMILES Flexibase

12402463

Analogs

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Popular Name: N-(6-amino-2-pyridyl)-1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide N-(6-amino-2-pyridyl)-1-(3-chlor…

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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	10.04	-22.53	3	7	0	107	436.899	3	↓ MOL2 SDF SMILES Flexibase

12402464

Analogs

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Popular Name: 7,7-dimethyl-2,5-dioxo-1-phenyl-N-(2,2,6,6-tetramethyl-4-piperidyl)-6,8-dihydroquinoline-3-carboxami 7,7-dimethyl-2,5-dioxo-1-phenyl-…

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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)	4.02	0.27	-41.93	3	6	1	85	450.603	3	↓ MOL2 SDF SMILES Flexibase

12402465

Analogs

3654569

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Popular Name: 1-(2-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-N-(2,2,6,6-tetramethyl-4-piperidyl)-6,8-dihydroquinoline- 1-(2-methoxyphenyl)-7,7-dimethyl…

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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)	4.24	0.47	-42.92	3	7	1	94	480.629	4	↓ MOL2 SDF SMILES Flexibase

12402466

Analogs

3654569

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-7,7-dimethyl-N-(1-methyl-4-piperidyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxami 1-(2-methoxyphenyl)-7,7-dimethyl…

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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)	2.87	1.12	-44.49	2	7	1	82	438.548	4	↓ MOL2 SDF SMILES Flexibase

12402467

Analogs

3654569

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-c N-[2-(3,4-dimethoxyphenyl)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)	3.90	1.56	-22.01	1	8	0	96	504.583	8	↓ MOL2 SDF SMILES Flexibase

12402468

Analogs

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Popular Name: N-[4-(chloro-difluoro-methoxy)phenyl]-1-(2-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinolin N-[4-(chloro-difluoro-methoxy)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)	5.42	2.45	-17.86	1	7	0	87	516.928	6	↓ MOL2 SDF SMILES Flexibase

22992666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide N-[4-methoxy-3-(1-piperidylsulfo…

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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	5.12	-25.91	2	9	0	126	459.524	5	↓ MOL2 SDF SMILES Flexibase

23005917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide N-[[2-(diethylaminomethyl)phenyl…

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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	8.67	-42.93	3	6	1	83	382.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	7.63	-42.99	2	6	0	87	381.476	7	↓ MOL2 SDF SMILES Flexibase

23008435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(2-methylthiazol-4-yl)indoline-1-carbonyl]-1,6,7,8-tetrahydroquinoline-2,5-dione 3-[5-(2-methylthiazol-4-yl)indol…

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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)	2.23	8.6	-28.4	1	6	0	83	405.479	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.57	-53.54	0	6	-1	86	404.471	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3453
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 = 3453 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
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