ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2784381

Analogs

19898534
19898535
19898536
19898537
19898551

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(4-hydroxyphenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyl (4S,7R)-4-(4-hydroxyphenyl)-5-ke…

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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)	3.78	8.62	-20.5	2	6	0	85	439.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.4	-65.72	1	6	-1	88	438.525	7	↓ MOL2 SDF SMILES Flexibase

2784382

Analogs

19898534
19898535
19898536
19898537
19898551

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(4-hydroxyphenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyl (4R,7R)-4-(4-hydroxyphenyl)-5-ke…

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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)	3.78	8.61	-19.99	2	6	0	85	439.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.39	-68	1	6	-1	88	438.525	7	↓ MOL2 SDF SMILES Flexibase

2784383

Analogs

19898534
19898535
19898536
19898537
19898551

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(4-hydroxyphenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyl (4S,7S)-4-(4-hydroxyphenyl)-5-ke…

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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)	3.78	8.61	-20.3	2	6	0	85	439.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.39	-65.91	1	6	-1	88	438.525	7	↓ MOL2 SDF SMILES Flexibase

2788505

Analogs

19898534
19898535
19898536
19898537
19898551

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(4-hydroxyphenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyl (4R,7S)-4-(4-hydroxyphenyl)-5-ke…

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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)	3.78	9.14	-24.19	2	6	0	85	439.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.92	-68.99	1	6	-1	88	438.525	7	↓ MOL2 SDF SMILES Flexibase

2788516

Analogs

2788517
2788518
4617425
35830487
2771954

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-5-keto-2-methyl-4-(4-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7R)-5-keto-2-methyl-4-(4-nit…

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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	14.42	-17.28	1	8	0	110	496.585	9	↓ MOL2 SDF SMILES Flexibase

2788517

Analogs

2788518
4617425
35830487
2788516

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-5-keto-2-methyl-4-(4-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4S,7S)-5-keto-2-methyl-4-(4-nit…

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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	14.42	-17.19	1	8	0	110	496.585	9	↓ MOL2 SDF SMILES Flexibase

2788518

Analogs

4617425
35830487
2788516

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-5-keto-2-methyl-4-(4-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7S)-5-keto-2-methyl-4-(4-nit…

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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	14.41	-17.45	1	8	0	110	496.585	9	↓ MOL2 SDF SMILES Flexibase

2788557

Analogs

19848759
19848760
19848762
870741
870739

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(4-hydroxy-3-methoxy-phenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline (4S,7S)-4-(4-hydroxy-3-methoxy-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)	4.92	11.34	-17.01	2	6	0	85	467.587	7	↓ MOL2 SDF SMILES Flexibase

2788651

Analogs

2788653
2788654
2788697
2788698
2788700

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7S)-4-(4-fluorophenyl)-5-ket…

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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)	4.80	13.12	-20.53	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2788652

Analogs

2788653
2788654
2788697
2788698
2788700

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7S)-4-(4-fluorophenyl)-5-ket…

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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)	4.80	12.97	-18.84	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2788653

Analogs

2788699
20324294
20324300
20324306
36007507

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7R)-4-(4-fluorophenyl)-5-ket…

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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)	4.80	12.97	-18.61	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2788654

Analogs

2788699
20324294
20324300
20324306
36007507

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7R)-4-(4-fluorophenyl)-5-ket…

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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)	4.80	12.98	-19.15	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2788697

Analogs

2788699
20324294
20324300
20324306
36007507

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7R)-4-(4-fluorophenyl)-5-ket…

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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)	4.42	12.05	-16.13	1	5	0	65	441.524	7	↓ MOL2 SDF SMILES Flexibase

2788698

Analogs

2788699
20324294
20324300
20324306
36007507

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7R)-4-(4-fluorophenyl)-5-ket…

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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)	4.42	12.05	-15.89	1	5	0	65	441.524	7	↓ MOL2 SDF SMILES Flexibase

2788699

Analogs

2788700
2788653

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7S)-4-(4-fluorophenyl)-5-ket…

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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)	4.42	12.04	-15.89	1	5	0	65	441.524	7	↓ MOL2 SDF SMILES Flexibase

2788700

Analogs

20324294
20324300
20324306
36007507
36007508

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(4-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7S)-4-(4-fluorophenyl)-5-ket…

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)	4.42	12.04	-16.06	1	5	0	65	441.524	7	↓ MOL2 SDF SMILES Flexibase

2792788

Analogs

2792790
2792791
20324294
20324300
20324306

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(2-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7S)-4-(2-fluorophenyl)-5-ket…

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)	4.28	13.08	-26.69	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2792789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(2-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7S)-4-(2-fluorophenyl)-5-ket…

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)	4.28	12.93	-23.78	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2792790

Analogs

2792791
2792788

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(2-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7R)-4-(2-fluorophenyl)-5-ket…

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)	4.28	12.94	-23.07	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2792791

Analogs

20324294
20324300
20324306
36007507
36007508

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(2-fluorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7R)-4-(2-fluorophenyl)-5-ket…

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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)	4.28	12.94	-24.23	1	5	0	65	455.551	8	↓ MOL2 SDF SMILES Flexibase

2792804

Analogs

2792805
1066833

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(4-chlorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7R)-4-(4-chlorophenyl)-5-ket…

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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)	5.67	14.22	-15.4	1	5	0	65	486.033	8	↓ MOL2 SDF SMILES Flexibase

2792805

Analogs

2792807
2792804

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(4-chlorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7R)-4-(4-chlorophenyl)-5-ket…

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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)	5.67	14.22	-15.1	1	5	0	65	486.033	8	↓ MOL2 SDF SMILES Flexibase

2792806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-4-(4-chlorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4S,7S)-4-(4-chlorophenyl)-5-ket…

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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)	5.67	14.21	-15.2	1	5	0	65	486.033	8	↓ MOL2 SDF SMILES Flexibase

2792807

Analogs

1066833

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(4-chlorophenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxyli (4R,7S)-4-(4-chlorophenyl)-5-ket…

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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)	5.67	14.21	-15.16	1	5	0	65	486.033	8	↓ MOL2 SDF SMILES Flexibase

2792833

Analogs

2792834
2792835
2792836
3639444
3639447

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7S)-5-keto-2-methyl-4-(3-nit…

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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	13.74	-33.3	1	8	0	110	482.558	9	↓ MOL2 SDF SMILES Flexibase

2792834

Analogs

2792835
2792833

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4S,7S)-5-keto-2-methyl-4-(3-nit…

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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	13.56	-25.87	1	8	0	110	482.558	9	↓ MOL2 SDF SMILES Flexibase

2792835

Analogs

2792836
3639444
2792833

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7R)-5-keto-2-methyl-4-(3-nit…

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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	13.57	-24.28	1	8	0	110	482.558	9	↓ MOL2 SDF SMILES Flexibase

2792836

Analogs

2792833

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4S,7R)-5-keto-2-methyl-4-(3-nit…

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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	13.6	-26.4	1	8	0	110	482.558	9	↓ MOL2 SDF SMILES Flexibase

2806030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-4-(4-hydroxy-3-methoxy-phenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline (4R,7S)-4-(4-hydroxy-3-methoxy-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)	4.70	12.27	-24.37	2	6	0	85	499.654	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	13.07	-72.44	1	6	-1	88	498.646	9	↓ MOL2 SDF SMILES Flexibase

2806031

Analogs

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Popular Name: (4S,7S)-4-(4-hydroxy-3-methoxy-phenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline (4S,7S)-4-(4-hydroxy-3-methoxy-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)	4.70	12.11	-20.14	2	6	0	85	499.654	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	12.91	-69.49	1	6	-1	88	498.646	9	↓ MOL2 SDF SMILES Flexibase

2806032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-4-(4-hydroxy-3-methoxy-phenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline (4R,7R)-4-(4-hydroxy-3-methoxy-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)	4.70	12.12	-20.23	2	6	0	85	499.654	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	12.92	-69.71	1	6	-1	88	498.646	9	↓ MOL2 SDF SMILES Flexibase

2806033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-4-(4-hydroxy-3-methoxy-phenyl)-5-keto-2-methyl-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline (4S,7R)-4-(4-hydroxy-3-methoxy-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)	4.70	12.12	-20.25	2	6	0	85	499.654	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	12.92	-68.96	1	6	-1	88	498.646	9	↓ MOL2 SDF SMILES Flexibase

2806058

Analogs

2993904
2993905
2993906

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7S)-5-keto-2-methyl-4-(3-nit…

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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)	5.28	14.2	-24.09	1	7	0	101	452.532	7	↓ MOL2 SDF SMILES Flexibase

2806059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4S,7S)-5-keto-2-methyl-4-(3-nit…

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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)	5.28	14.18	-23.53	1	7	0	101	452.532	7	↓ MOL2 SDF SMILES Flexibase

2806060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7R)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4R,7R)-5-keto-2-methyl-4-(3-nit…

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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)	5.28	14.19	-23.56	1	7	0	101	452.532	7	↓ MOL2 SDF SMILES Flexibase

2806061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7R)-5-keto-2-methyl-4-(3-nitrophenyl)-7-(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic (4S,7R)-5-keto-2-methyl-4-(3-nit…

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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)	5.28	14.21	-24.08	1	7	0	101	452.532	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 234904
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 = 234904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234904&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": "234904"        

    });
</script>

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