ZINC 12

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ZINC Item

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22705471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12R)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.18	-17.39	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705475

Analogs

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Popular Name: (3R,12R)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12R)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.17	-17.46	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12S)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.16	-17.53	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22705483

Analogs

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Popular Name: (3R,12S)-3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12S)-3-(3,4-dimethoxyphenyl)…

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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)	5.13	15.17	-17.38	1	6	0	65	469.516	4	↓ MOL2 SDF SMILES Flexibase

22718492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3S,12R)-12-phenyl-3-(3,4,5-trim…

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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	15.04	-19.18	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3R,12R)-12-phenyl-3-(3,4,5-trim…

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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	15.04	-19.42	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3S,12S)-12-phenyl-3-(3,4,5-trim…

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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	15.02	-19.16	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22718504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidazol- (3R,12S)-12-phenyl-3-(3,4,5-trim…

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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	15.03	-19.42	1	7	0	75	481.552	5	↓ MOL2 SDF SMILES Flexibase

22743420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(3-chlorophenyl)-12-(3,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12R)-3-(3-chlorophenyl)-12-(…

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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)	5.62	15.61	-17.75	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(3-chlorophenyl)-12-(3,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12S)-3-(3-chlorophenyl)-12-(…

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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)	5.62	15.61	-17.54	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(3-chlorophenyl)-12-(3,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12R)-3-(3-chlorophenyl)-12-(…

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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)	5.62	15.63	-17.51	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(3-chlorophenyl)-12-(3,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12S)-3-(3-chlorophenyl)-12-(…

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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)	5.62	15.62	-17.8	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3R,12R)-3-(4-chlorophenyl)-12-(…

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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)	5.72	14.44	-22.41	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.86	-51.57	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3R,12S)-3-(4-chlorophenyl)-12-(…

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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)	5.72	14.47	-22.35	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.89	-51.68	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3S,12R)-3-(4-chlorophenyl)-12-(…

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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)	5.72	14.45	-22.34	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.87	-51.66	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-3-(4-chlorophenyl)-12-(3-ethoxy-4-hydroxy-phenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a] (3S,12S)-3-(4-chlorophenyl)-12-(…

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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)	5.72	14.44	-22.28	2	6	0	76	485.971	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	14.86	-51.42	3	6	1	78	486.979	4	↓ MOL2 SDF SMILES Flexibase

22743452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-12-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12R)-12-(4-chlorophenyl)-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)	5.57	15.12	-14.7	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12R)-12-(4-chlorophenyl)-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)	5.57	15.11	-15.05	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3S,12S)-12-(4-chlorophenyl)-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)	5.57	15.1	-15.06	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22743464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzim (3R,12S)-12-(4-chlorophenyl)-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)	5.57	15.11	-14.72	1	6	0	65	485.971	4	↓ MOL2 SDF SMILES Flexibase

22752160

Analogs

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Popular Name: (3S,12R)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3S,12R)-3-(2,4-dimethoxyphenyl)…

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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)	6.40	16.52	-15.31	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3R,12R)-3-(2,4-dimethoxyphenyl)…

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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)	6.40	16.52	-15.67	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752173

Analogs

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Popular Name: (3S,12S)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3S,12S)-3-(2,4-dimethoxyphenyl)…

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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)	6.40	16.53	-15.73	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-3-(2,4-dimethoxyphenyl)-12-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]ben (3R,12S)-3-(2,4-dimethoxyphenyl)…

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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)	6.40	16.52	-15.33	1	6	0	65	493.607	5	↓ MOL2 SDF SMILES Flexibase

22752186

Analogs

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Popular Name: (3R,12R)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3R,12R)-12-(3-ethoxy-4-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)	6.55	15.87	-20.76	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.29	-48.65	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752194

Analogs

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Popular Name: (3R,12S)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3R,12S)-12-(3-ethoxy-4-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)	6.55	15.89	-20.65	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.31	-48.68	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752201

Analogs

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Popular Name: (3S,12R)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3S,12R)-12-(3-ethoxy-4-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)	6.55	15.89	-20.65	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.32	-48.73	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22752207

Analogs

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Popular Name: (3S,12S)-12-(3-ethoxy-4-hydroxy-phenyl)-3-(4-isopropylphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2 (3S,12S)-12-(3-ethoxy-4-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)	6.55	15.87	-20.68	2	6	0	76	493.607	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	16.29	-48.44	3	6	1	78	494.615	5	↓ MOL2 SDF SMILES Flexibase

22755014

Analogs

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Popular Name: (3S,12R)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3S,12R)-12-(p-tolyl)-3-(3,4,5-t…

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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)	5.40	15.71	-19.39	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

22755019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3R,12R)-12-(p-tolyl)-3-(3,4,5-t…

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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)	5.40	15.7	-19.16	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

22755024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3S,12S)-12-(p-tolyl)-3-(3,4,5-t…

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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)	5.40	15.72	-19.33	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

22755030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-(p-tolyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]benzimidaz (3R,12S)-12-(p-tolyl)-3-(3,4,5-t…

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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)	5.40	15.71	-19.17	1	7	0	75	495.579	5	↓ MOL2 SDF SMILES Flexibase

22757949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12R)-12-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]be (3S,12R)-12-(2-hydroxyphenyl)-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)	4.89	12.36	-19.78	2	8	0	95	497.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.03	-69.27	1	8	-1	98	496.543	5	↓ MOL2 SDF SMILES Flexibase

22757954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12R)-12-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]be (3R,12R)-12-(2-hydroxyphenyl)-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)	4.89	12.34	-20.06	2	8	0	95	497.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.02	-69.79	1	8	-1	98	496.543	5	↓ MOL2 SDF SMILES Flexibase

22757959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,12S)-12-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]be (3S,12S)-12-(2-hydroxyphenyl)-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)	4.89	12.34	-21.53	2	8	0	95	497.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.02	-69.07	1	8	-1	98	496.543	5	↓ MOL2 SDF SMILES Flexibase

22757964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,12S)-12-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4,5,12-tetrahydro-2H-quinazolino[3,2-a]be (3R,12S)-12-(2-hydroxyphenyl)-3-…

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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)	4.89	12.34	-21.87	2	8	0	95	497.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.02	-69.88	1	8	-1	98	496.543	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110903
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 = 110903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110903&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": "110903"        

    });
</script>

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