ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12402246

Analogs

12402247

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-in (4R)-1-(3-fluorophenyl)-1',7,7-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)	4.81	6.45	-21.54	0	6	0	69	492.554	2	↓ MOL2 SDF SMILES Flexibase

12402247

Analogs

12402246

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-in (4S)-1-(3-fluorophenyl)-1',7,7-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)	4.81	6.46	-21.37	0	6	0	69	492.554	2	↓ MOL2 SDF SMILES Flexibase

12402250

Analogs

12402251
12416865
12416868
9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1',7,7-trimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4R)-1',7,7-trimethyl-2',5-dioxo…

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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)	4.67	5.71	-21.53	0	6	0	69	474.564	2	↓ MOL2 SDF SMILES Flexibase

12402251

Analogs

12416865
12416868
9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1',7,7-trimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4S)-1',7,7-trimethyl-2',5-dioxo…

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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)	4.67	5.72	-21.39	0	6	0	69	474.564	2	↓ MOL2 SDF SMILES Flexibase

12402254

Analogs

12402255
12412000
12412002
12361914
12361917

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-1'-prop-2-ynyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinol (4R)-1-(4-fluorophenyl)-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)	4.99	7.76	-22.94	0	6	0	69	516.576	3	↓ MOL2 SDF SMILES Flexibase

12402255

Analogs

12412000
12412002
12402254
12361914

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-1'-prop-2-ynyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinol (4S)-1-(4-fluorophenyl)-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)	4.99	7.74	-21.95	0	6	0	69	516.576	3	↓ MOL2 SDF SMILES Flexibase

12402260

Analogs

12402261

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1'-allyl-7,7-dimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indolin (4R)-1'-allyl-7,7-dimethyl-2',5-…

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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)	5.31	6.36	-20.86	0	6	0	69	500.602	4	↓ MOL2 SDF SMILES Flexibase

12402261

Analogs

12402260

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1'-allyl-7,7-dimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indolin (4S)-1'-allyl-7,7-dimethyl-2',5-…

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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)	5.31	6.37	-21.05	0	6	0	69	500.602	4	↓ MOL2 SDF SMILES Flexibase

12402274

Analogs

12402275
12416849
12416852
9055465
12377287

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-chloro-4-fluoro-phenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4 (4R)-1-(3-chloro-4-fluoro-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)	5.19	4.3	-20.78	1	6	0	78	512.972	2	↓ MOL2 SDF SMILES Flexibase

12402275

Analogs

12416849
12416852
12402274
12377287

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-chloro-4-fluoro-phenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4 (4S)-1-(3-chloro-4-fluoro-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)	5.19	4.31	-20.25	1	6	0	78	512.972	2	↓ MOL2 SDF SMILES Flexibase

12402277

Analogs

12402278
9055465
12377289

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4R)-1-(4-fluorophenyl)-7,7-dime…

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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)	4.58	4.46	-20.98	1	6	0	78	478.527	2	↓ MOL2 SDF SMILES Flexibase

12402278

Analogs

9055465
12402277

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4S)-1-(4-fluorophenyl)-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)	4.58	4.47	-20.99	1	6	0	78	478.527	2	↓ MOL2 SDF SMILES Flexibase

12402281

Analogs

12402282
12377295
12377296

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-chlorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4R)-1-(3-chlorophenyl)-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)	5.08	3.57	-19.95	1	6	0	78	494.982	2	↓ MOL2 SDF SMILES Flexibase

12402282

Analogs

12402281
12377295

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-chlorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4S)-1-(3-chlorophenyl)-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)	5.08	3.58	-19.97	1	6	0	78	494.982	2	↓ MOL2 SDF SMILES Flexibase

12402283

Analogs

12402284
9055464
12377297

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-fluorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4R)-1-(3-fluorophenyl)-7,7-dime…

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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)	4.56	4.46	-20.47	1	6	0	78	478.527	2	↓ MOL2 SDF SMILES Flexibase

12402284

Analogs

9055464
12402283

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-fluorophenyl)-7,7-dimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoli (4S)-1-(3-fluorophenyl)-7,7-dime…

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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)	4.56	4.47	-20.44	1	6	0	78	478.527	2	↓ MOL2 SDF SMILES Flexibase

12402285

Analogs

12402286
9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7,7-dimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3-carb (4R)-7,7-dimethyl-2',5-dioxo-1-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)	4.42	3.72	-20.44	1	6	0	78	460.537	2	↓ MOL2 SDF SMILES Flexibase

12402286

Analogs

9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7,7-dimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3-carb (4S)-7,7-dimethyl-2',5-dioxo-1-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)	4.42	3.72	-20.51	1	6	0	78	460.537	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100904
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 = 100904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100904&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": "100904"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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