ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12003291

Analogs

12003294
12003299
12003300
36080480
36080481

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-2-[3-[(2R)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (4R)-4-methyl-2-[3-[(2R)-2-methy…

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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)	2.78	-2.9	-28.11	0	6	0	75	384.457	2	↓ MOL2 SDF SMILES Flexibase

12003294

Analogs

12003299
12003300
36080480
36080481
12003291

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-2-[3-[(2S)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (4R)-4-methyl-2-[3-[(2S)-2-methy…

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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)	2.78	-2.93	-27.94	0	6	0	75	384.457	2	↓ MOL2 SDF SMILES Flexibase

12003299

Analogs

12003300
36080480
36080481
12003291
12003294

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-2-[3-[(2R)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (4S)-4-methyl-2-[3-[(2R)-2-methy…

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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)	2.78	-2.82	-26.15	0	6	0	75	384.457	2	↓ MOL2 SDF SMILES Flexibase

12003300

Analogs

36080480
36080481
12003291
12003294

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-2-[3-[(2S)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (4S)-4-methyl-2-[3-[(2S)-2-methy…

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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)	2.78	-2.93	-28.02	0	6	0	75	384.457	2	↓ MOL2 SDF SMILES Flexibase

12003482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-(indoline-1-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-(indoline-1-carbon…

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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)	2.60	-3.48	-27.51	0	6	0	75	390.848	2	↓ MOL2 SDF SMILES Flexibase

12003706

Analogs

12003710
19797484

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-[3-(indoline-1-carbonyl)phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (4S)-2-[3-(indoline-1-carbonyl)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)	2.45	-3.32	-27.93	0	6	0	75	370.43	2	↓ MOL2 SDF SMILES Flexibase

12003710

Analogs

19797484
12003706

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-[3-(indoline-1-carbonyl)phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (4R)-2-[3-(indoline-1-carbonyl)p…

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)	2.45	-3.31	-28.12	0	6	0	75	370.43	2	↓ MOL2 SDF SMILES Flexibase

12003713

Analogs

12003717

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-[(2R)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-[(2R)-2-methylindo…

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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)	2.93	-2.97	-25.77	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12003717

Analogs

12003713

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-[(2S)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-[(2S)-2-methylindo…

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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)	2.93	-3.1	-27.78	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12003946

Analogs

12003950
12004481

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-[2-chloro-5-(indoline-1-carbonyl)phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (4S)-2-[2-chloro-5-(indoline-1-c…

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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)	3.08	-3.21	-26.72	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12003950

Analogs

12004481
12003946

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-[2-chloro-5-(indoline-1-carbonyl)phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (4R)-2-[2-chloro-5-(indoline-1-c…

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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)	3.08	-3.19	-26.16	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12004008

Analogs

12004011
12004014
12004019
12004787
12004790

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-[2-chloro-5-[(2R)-2-methylindoline-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-on (4R)-2-[2-chloro-5-[(2R)-2-methy…

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)	3.41	-2.77	-26.06	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12004011

Analogs

12004014
12004019
12004787
12004790
12004008

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-[2-chloro-5-[(2S)-2-methylindoline-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-on (4R)-2-[2-chloro-5-[(2S)-2-methy…

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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)	3.41	-2.77	-26.35	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12004014

Analogs

12004019
12004787
12004790
12004008
12004011

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-[2-chloro-5-[(2R)-2-methylindoline-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-on (4S)-2-[2-chloro-5-[(2R)-2-methy…

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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)	3.41	-2.8	-26.59	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12004019

Analogs

12004787
12004790
12004008
12004011
12004014

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-[2-chloro-5-[(2S)-2-methylindoline-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-on (4S)-2-[2-chloro-5-[(2S)-2-methy…

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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)	3.41	-2.8	-26.1	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12004481

Analogs

12003946
12003950

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-(indoline-1-carbonyl)phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-(indoline-1-carbon…

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)	3.49	-2.78	-25.47	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12004787

Analogs

12004790
12004008
12004011
12004014

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-[(2R)-2-methylindoline-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-[(2R)-2-methylindo…

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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)	3.82	-2.28	-23.79	0	6	0	75	432.929	2	↓ MOL2 SDF SMILES Flexibase

12004790

Analogs

12004008
12004011
12004014

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-5-[(2S)-2-methylindoline-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[2-chloro-5-[(2S)-2-methylindo…

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)	3.82	-2.4	-25.7	0	6	0	75	432.929	2	↓ MOL2 SDF SMILES Flexibase

12004910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-(indoline-1-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-(indoline-1-carbon…

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)	2.60	-3.71	-22.67	0	6	0	75	390.848	2	↓ MOL2 SDF SMILES Flexibase

12005012

Analogs

12005017

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-[(2R)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-[(2R)-2-methylindo…

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)	2.93	-3.23	-23.51	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12005017

Analogs

12005012

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-[(2S)-2-methylindoline-1-carbonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-[(2S)-2-methylindo…

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)	2.93	-3	-22.24	0	6	0	75	404.875	2	↓ MOL2 SDF SMILES Flexibase

12005527

Analogs

12206559
12206564

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-(indoline-1-carbonyl)phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-(indoline-1-carbon…

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)	3.49	-2.81	-19.27	0	6	0	75	418.902	2	↓ MOL2 SDF SMILES Flexibase

12005734

Analogs

12005739
12207340
12207345
12207350
12207358

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-[(2R)-2-methylindoline-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-[(2R)-2-methylindo…

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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)	3.82	-2.54	-20.81	0	6	0	75	432.929	2	↓ MOL2 SDF SMILES Flexibase

12005739

Analogs

12207340
12207345
12207350
12207358
12005734

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-3-[(2S)-2-methylindoline-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one 2-[4-chloro-3-[(2S)-2-methylindo…

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)	3.82	-2.42	-18.86	0	6	0	75	432.929	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71485
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 = 71485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71485&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": "71485"        

    });
</script>

ZINC 12

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