ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12401667

Analogs

12401668
12401673
12401674

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6 (4R)-2-amino-5'-fluoro-1-(5-isop…

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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)	2.89	0.09	-15.29	3	8	0	125	510.62	3	↓ MOL2 SDF SMILES Flexibase

12401668

Analogs

12401673
12401674
12401667

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6 (4S)-2-amino-5'-fluoro-1-(5-isop…

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)	2.89	0.14	-16.23	3	8	0	125	510.62	3	↓ MOL2 SDF SMILES Flexibase

12401669

Analogs

12401670
12401675
12401676

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dih (4R)-2-amino-1-(5-isopropylsulfa…

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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)	3.00	1.33	-18.17	2	8	0	116	506.657	3	↓ MOL2 SDF SMILES Flexibase

12401670

Analogs

12401675
12401676
12401669

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dih (4S)-2-amino-1-(5-isopropylsulfa…

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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)	3.00	1.34	-18.05	2	8	0	116	506.657	3	↓ MOL2 SDF SMILES Flexibase

12401671

Analogs

12401672
12401677
12401678
12412584
12412585

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydro (4R)-2-amino-1-(5-isopropylsulfa…

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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)	2.75	0.31	-16.38	3	8	0	125	492.63	3	↓ MOL2 SDF SMILES Flexibase

12401672

Analogs

12401677
12401678
12412584
12412585
12401671

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydro (4S)-2-amino-1-(5-isopropylsulfa…

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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)	2.75	-0.66	-17.27	3	8	0	125	492.63	3	↓ MOL2 SDF SMILES Flexibase

12401673

Analogs

12401674
12401667
12401668

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H (4R)-2-amino-5'-fluoro-1-(5-isop…

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)	2.24	-0.62	-16.72	3	8	0	125	482.566	3	↓ MOL2 SDF SMILES Flexibase

12401674

Analogs

12401667
12401668

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H (4S)-2-amino-5'-fluoro-1-(5-isop…

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)	2.24	-0.65	-16.94	3	8	0	125	482.566	3	↓ MOL2 SDF SMILES Flexibase

12401675

Analogs

12401676
12401669
12401670

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1'-methyl-2',5-dioxo-spiro[7,8-dihydro-6H (4R)-2-amino-1-(5-isopropylsulfa…

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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)	2.34	0.55	-19.07	2	8	0	116	478.603	3	↓ MOL2 SDF SMILES Flexibase

12401676

Analogs

12401669
12401670

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1'-methyl-2',5-dioxo-spiro[7,8-dihydro-6H (4S)-2-amino-1-(5-isopropylsulfa…

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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)	2.34	0.6	-20	2	8	0	116	478.603	3	↓ MOL2 SDF SMILES Flexibase

12401677

Analogs

12401678
12412584
12412585
12401671
12401672

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H-quinoline (4R)-2-amino-1-(5-isopropylsulfa…

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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)	2.10	-1.36	-18.78	3	8	0	125	464.576	3	↓ MOL2 SDF SMILES Flexibase

12401678

Analogs

12412584
12412585
12401671
12401672

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H-quinoline (4S)-2-amino-1-(5-isopropylsulfa…

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)	2.10	-1.45	-18.26	3	8	0	125	464.576	3	↓ MOL2 SDF SMILES Flexibase

12402238

Analogs

12402239
12371922
12371923

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8- (4R)-2-amino-5'-fluoro-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)	2.15	-0.14	-16.02	3	8	0	125	482.566	2	↓ MOL2 SDF SMILES Flexibase

12402239

Analogs

12402238
12371922

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8- (4S)-2-amino-5'-fluoro-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)	2.15	-0.09	-17.03	3	8	0	125	482.566	2	↓ MOL2 SDF SMILES Flexibase

12402240

Analogs

12402241
12363647
12363649

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-d (4R)-1-(5-allylsulfanyl-1,3,4-th…

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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)	2.80	0.29	-15.38	3	8	0	125	508.604	4	↓ MOL2 SDF SMILES Flexibase

12402241

Analogs

12402240
12363647

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-d (4S)-1-(5-allylsulfanyl-1,3,4-th…

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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)	2.80	0.35	-16.33	3	8	0	125	508.604	4	↓ MOL2 SDF SMILES Flexibase

12402252

Analogs

12402253

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1',7,7-trimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8-dihydr (4R)-2-amino-1',7,7-trimethyl-1-…

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)	2.26	1.1	-18.94	2	8	0	116	478.603	2	↓ MOL2 SDF SMILES Flexibase

12402253

Analogs

12402252

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1',7,7-trimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8-dihydr (4S)-2-amino-1',7,7-trimethyl-1-…

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)	2.26	1.11	-18.81	2	8	0	116	478.603	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100276
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 = 100276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100276&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": "100276"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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