ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52374415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(isoindolin-2-ylmethy…

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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)	0.49	5.47	-100.63	4	3	2	41	234.343	3	↓ MOL2 SDF SMILES Flexibase

52374417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(isoindolin-2-ylmethy…

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)	0.49	5.39	-99.26	4	3	2	41	234.343	3	↓ MOL2 SDF SMILES Flexibase

52374419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5S)-5-(isoindolin-2-ylmethy…

Find On: PubMed — Wikipedia — Google

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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)	0.49	5.22	-99.71	4	3	2	41	234.343	3	↓ MOL2 SDF SMILES Flexibase

52374421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5R)-5-(isoindolin-2-ylmethy…

Find On: PubMed — Wikipedia — Google

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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)	0.49	5.17	-100.06	4	3	2	41	234.343	3	↓ MOL2 SDF SMILES Flexibase

52374493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5R)-5-(isoindolin-2-ylmet…

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)	1.48	7.06	-94.84	3	3	2	30	248.37	4	↓ MOL2 SDF SMILES Flexibase

52374495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5R)-5-(isoindolin-2-ylmet…

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)	1.48	7.27	-94.86	3	3	2	30	248.37	4	↓ MOL2 SDF SMILES Flexibase

52374496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5S)-5-(isoindolin-2-ylmet…

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)	1.48	7.36	-95.99	3	3	2	30	248.37	4	↓ MOL2 SDF SMILES Flexibase

52374498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5S)-5-(isoindolin-2-ylmet…

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)	1.48	7.3	-96.25	3	3	2	30	248.37	4	↓ MOL2 SDF SMILES Flexibase

52374500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(isoindolin-2-ylme…

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)	1.50	8.03	-93.9	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

52374503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(isoindolin-2-ylme…

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)	1.50	8.12	-94.53	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

52374505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(isoindolin-2-ylme…

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)	1.50	8.21	-95.73	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

52374507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(isoindolin-2-ylme…

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)	1.50	8.15	-95.89	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

52374509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-(isoindolin-2-ylme…

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)	2.00	8.79	-95.53	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase

52374511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-(isoindolin-2-ylme…

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)	2.00	8.87	-96.19	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase

52374513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-(isoindolin-2-ylme…

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)	2.00	8.71	-96.59	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase

52374515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-(isoindolin-2-ylme…

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)	2.00	8.9	-97.67	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase

52374517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-(isoindolin-2-ylme…

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)	2.15	8.56	-93.21	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52374518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-(isoindolin-2-ylme…

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)	2.15	8.65	-94.03	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52374520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-(isoindolin-2-ylme…

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)	2.15	8.73	-94.98	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52374521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-(isoindolin-2-ylme…

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)	2.15	8.69	-95.53	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

52374530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5R)-5-(isoindolin-2-ylme…

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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)	2.66	8.98	-92.57	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52374532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5R)-5-(isoindolin-2-ylme…

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)	2.66	9.08	-93.39	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52374534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5S)-5-(isoindolin-2-ylme…

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)	2.66	9.16	-94.54	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52374536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5S)-5-(isoindolin-2-ylme…

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)	2.66	9.11	-94.64	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52374537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5R)-5-(isoindolin-2-ylme…

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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)	2.25	9.47	-96.17	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52374539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5R)-5-(isoindolin-2-ylme…

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)	2.25	9.57	-96.85	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52374541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5S)-5-(isoindolin-2-ylme…

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)	2.25	9.65	-98.25	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52374543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(isoindolin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5S)-5-(isoindolin-2-ylme…

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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)	2.25	9.6	-98.26	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224607
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 = 224607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224607&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": "224607"        

    });
</script>

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