ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

70308605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1S)-1-cyclopentylethyl…

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)	0.81	7.13	-54.73	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase

70308606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[[(1R)-1-cyclopentylethyl]carbamoyl]thiazolidine-4-carboxylic (4R)-3-[[(1R)-1-cyclopentylethyl…

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)	0.81	6.9	-55.51	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase

70308655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-methyl-thiazolidine-4-carboxylic (2R,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.17	7.98	-55.17	1	5	-1	72	285.389	3	↓ MOL2 SDF SMILES Flexibase

70308656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-methyl-thiazolidine-4-carboxylic (2S,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.17	7.47	-40.47	1	5	-1	72	285.389	3	↓ MOL2 SDF SMILES Flexibase

70308657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-methyl-thiazolidine-4-carboxylic (2R,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.17	7.31	-41.55	1	5	-1	72	285.389	3	↓ MOL2 SDF SMILES Flexibase

70308658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-methyl-thiazolidine-4-carboxylic (2S,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.17	7.38	-43.21	1	5	-1	72	285.389	3	↓ MOL2 SDF SMILES Flexibase

70308663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-isopropyl-thiazolidine-4-carboxylic (2R,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.92	8.49	-41.37	1	5	-1	72	313.443	4	↓ MOL2 SDF SMILES Flexibase

70308664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-isopropyl-thiazolidine-4-carboxylic (2S,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.92	8.6	-41.77	1	5	-1	72	313.443	4	↓ MOL2 SDF SMILES Flexibase

70308665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-isopropyl-thiazolidine-4-carboxylic (2R,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.92	8.75	-38.79	1	5	-1	72	313.443	4	↓ MOL2 SDF SMILES Flexibase

70308666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-isopropyl-thiazolidine-4-carboxylic (2S,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.92	9.68	-59.79	1	5	-1	72	313.443	4	↓ MOL2 SDF SMILES Flexibase

70308671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1S)-1-cyclopentylethyl…

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)	0.81	6.63	-56.47	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase

70308672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[[(1R)-1-cyclopentylethyl]carbamoyl]thiazolidine-4-carboxylic (4S)-3-[[(1R)-1-cyclopentylethyl…

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)	0.81	6.4	-55.65	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase

70308843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-ethyl-thiazolidine-4-carboxylic (2R,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.67	8.97	-57.76	1	5	-1	72	299.416	4	↓ MOL2 SDF SMILES Flexibase

70308844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-ethyl-thiazolidine-4-carboxylic (2S,4R)-3-[[(1S)-1-cyclopentylet…

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)	1.67	8.1	-41.55	1	5	-1	72	299.416	4	↓ MOL2 SDF SMILES Flexibase

70308845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-ethyl-thiazolidine-4-carboxylic (2R,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.67	8.84	-59.17	1	5	-1	72	299.416	4	↓ MOL2 SDF SMILES Flexibase

70308846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-ethyl-thiazolidine-4-carboxylic (2S,4S)-3-[[(1S)-1-cyclopentylet…

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)	1.67	8.14	-43.05	1	5	-1	72	299.416	4	↓ MOL2 SDF SMILES Flexibase

70308847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-propyl-thiazolidine-4-carboxylic (2R,4R)-3-[[(1S)-1-cyclopentylet…

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)	2.23	9.74	-57.66	1	5	-1	72	313.443	5	↓ MOL2 SDF SMILES Flexibase

70308848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-propyl-thiazolidine-4-carboxylic (2S,4R)-3-[[(1S)-1-cyclopentylet…

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)	2.23	8.88	-41.51	1	5	-1	72	313.443	5	↓ MOL2 SDF SMILES Flexibase

70308849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-propyl-thiazolidine-4-carboxylic (2R,4S)-3-[[(1S)-1-cyclopentylet…

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)	2.23	9.62	-58.95	1	5	-1	72	313.443	5	↓ MOL2 SDF SMILES Flexibase

70308850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-3-[[(1S)-1-cyclopentylethyl]carbamoyl]-2-propyl-thiazolidine-4-carboxylic (2S,4S)-3-[[(1S)-1-cyclopentylet…

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)	2.23	8.92	-43.15	1	5	-1	72	313.443	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 534401
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 = 534401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=534401&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": "534401"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results