ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

10505432

Analogs

10505435
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.51	-1.99	-17.27	2	7	0	87	432.329	8	↓ MOL2 SDF SMILES Flexibase

10505435

Analogs

10505604
10505608
10505432

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.51	-2.09	-16.99	2	7	0	87	432.329	8	↓ MOL2 SDF SMILES Flexibase

10505604

Analogs

10505608
10505643
10505646
10505659
10505664

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, butyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.07	-1.85	-17.17	2	7	0	87	446.356	9	↓ MOL2 SDF SMILES Flexibase

10505608

Analogs

10505643
10505646
10505659
10505664
10505432

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, butyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.07	-1.97	-16.84	2	7	0	87	446.356	9	↓ MOL2 SDF SMILES Flexibase

10505613

Analogs

10505617
14642389
14642392
8565485
8565489

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	1.43	-2.69	-19.08	2	8	0	96	448.328	9	↓ MOL2 SDF SMILES Flexibase

10505617

Analogs

14642389
14642392
8565485
8565489
10505613

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	1.43	-2.79	-17.9	2	8	0	96	448.328	9	↓ MOL2 SDF SMILES Flexibase

10505628

Analogs

10505635

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.75	-1.67	-17.14	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505635

Analogs

10505628

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.75	-1.78	-16.78	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505643

Analogs

10505646
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, pentyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.57	-1.75	-17.25	2	7	0	87	460.383	10	↓ MOL2 SDF SMILES Flexibase

10505646

Analogs

10505604
10505608
10505643

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, pentyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.57	-1.85	-16.85	2	7	0	87	460.383	10	↓ MOL2 SDF SMILES Flexibase

10505659

Analogs

10505664
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-methylbutyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.28	-1.53	-17.08	2	7	0	87	460.383	9	↓ MOL2 SDF SMILES Flexibase

10505664

Analogs

10505604
10505608
10505659

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-methylbutyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	3.28	-1.66	-16.83	2	7	0	87	460.383	9	↓ MOL2 SDF SMILES Flexibase

10505700

Analogs

10505703
10505709
10505714

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.87	-1.84	-17.25	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505703

Analogs

10505709
10505714
10505700

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.87	-1.84	-17.29	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505709

Analogs

10505714
10505700
10505703

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.87	-1.78	-16.84	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505714

Analogs

10505700
10505703
10505709

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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)	2.87	-1.71	-17.15	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

14012522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, methyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	0.78	6.26	-20.35	2	8	0	97	379.438	8	↓ MOL2 SDF SMILES Flexibase

14012524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, methyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	0.78	6.19	-20.93	2	8	0	97	379.438	8	↓ MOL2 SDF SMILES Flexibase

14012526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, ethyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.16	6.96	-20.25	2	8	0	97	393.465	9	↓ MOL2 SDF SMILES Flexibase

14012528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, ethyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.16	7.03	-20.7	2	8	0	97	393.465	9	↓ MOL2 SDF SMILES Flexibase

14012544

Analogs

8185661
8185667

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.66	7.89	-20.49	2	8	0	97	407.492	10	↓ MOL2 SDF SMILES Flexibase

14012546

Analogs

8185661
8185667

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.66	7.75	-20.13	2	8	0	97	407.492	10	↓ MOL2 SDF SMILES Flexibase

14012552

Analogs

8563340
8563342

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylethyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.52	7.68	-20.09	2	8	0	97	407.492	9	↓ MOL2 SDF SMILES Flexibase

14012554

Analogs

8563340
8563342

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(4-ethoxybenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylethyl ester 2-piperazineacetic acid, 1-[[(4-…

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)	1.52	7.82	-20.45	2	8	0	97	407.492	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9095
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 = 9095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9095&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": "9095"        

    });
</script>

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