ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2091815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2S)-4-methyl-2-(tosylamino)vale…

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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)	5.26	0.12	-19.68	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2091818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2R)-4-methyl-2-(tosylamino)vale…

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)	5.26	-0.35	-23.14	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2092464

Analogs

2147782
2147784

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-4-methyl-benzo[c]isochromen-3-yl)-ester (2S)-2-(tosylamino)valeric-acid-…

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)	5.42	-0.36	-20.28	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2092465

Analogs

2147782
2147784

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-4-methyl-benzo[c]isochromen-3-yl)-ester (2R)-2-(tosylamino)valeric-acid-…

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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)	5.42	-0.4	-22.91	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2092555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2S)-4-methyl-2-(tosylamino)vale…

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)	5.60	0.48	-19.47	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

2092557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2R)-4-methyl-2-(tosylamino)vale…

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)	5.60	-0.09	-21.24	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

2092597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2S)-4-methyl-2-(tosylamino)vale…

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)	5.22	-0.4	-19.12	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2092599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2R)-4-methyl-2-(tosylamino)vale…

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)	5.22	-0.37	-21.86	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2092718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(tosylamino)propionic-acid-(6-keto-8-methoxy-4-methyl-benzo[c]isochromen-3-yl)-ester (2S)-2-(tosylamino)propionic-aci…

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)	4.33	-0.7	-20.71	1	8	0	111	481.526	7	↓ MOL2 SDF SMILES Flexibase

2092719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(tosylamino)propionic-acid-(6-keto-8-methoxy-4-methyl-benzo[c]isochromen-3-yl)-ester (2R)-2-(tosylamino)propionic-aci…

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)	4.33	-0.72	-21.15	1	8	0	111	481.526	7	↓ MOL2 SDF SMILES Flexibase

2092974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(tosylamino)propionic-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2S)-2-(tosylamino)propionic-aci…

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)	4.29	-0.72	-19.39	1	7	0	102	451.5	6	↓ MOL2 SDF SMILES Flexibase

2092976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(tosylamino)propionic-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2R)-2-(tosylamino)propionic-aci…

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)	4.29	-0.72	-21.11	1	7	0	102	451.5	6	↓ MOL2 SDF SMILES Flexibase

2093953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(tosylamino)hexanoic-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2S)-2-(tosylamino)hexanoic-acid…

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)	5.55	-0.51	-20.15	1	8	0	111	509.58	10	↓ MOL2 SDF SMILES Flexibase

2093955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(tosylamino)hexanoic-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2R)-2-(tosylamino)hexanoic-acid…

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)	5.55	-0.55	-23.31	1	8	0	111	509.58	10	↓ MOL2 SDF SMILES Flexibase

2094328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2S,3R)-3-methyl-2-(tosylamino)v…

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)	5.20	0.04	-18.27	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2094329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2S,3S)-3-methyl-2-(tosylamino)v…

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)	5.20	-0.36	-17.75	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2094331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2R,3R)-3-methyl-2-(tosylamino)v…

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)	5.20	-0.41	-20.02	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2094333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-ketobenzo[c]isochromen-3-yl)-ester (2R,3S)-3-methyl-2-(tosylamino)v…

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)	5.20	-0.07	-19.42	1	7	0	102	479.554	8	↓ MOL2 SDF SMILES Flexibase

2094374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2S)-2-(tosylamino)valeric-acid-…

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)	5.04	-0.63	-20.09	1	8	0	111	495.553	9	↓ MOL2 SDF SMILES Flexibase

2094375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2R)-2-(tosylamino)valeric-acid-…

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)	5.04	-0.67	-23.32	1	8	0	111	495.553	9	↓ MOL2 SDF SMILES Flexibase

2094435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2S,3R)-3-methyl-2-(tosylamino)v…

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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)	5.23	11.09	-16.35	1	8	0	112	509.58	9	↓ MOL2 SDF SMILES Flexibase

2094437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2S,3S)-3-methyl-2-(tosylamino)v…

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)	5.23	-0.34	-19.11	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2094439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2R,3R)-3-methyl-2-(tosylamino)v…

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)	5.23	-0.39	-22.35	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2094441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-8-methoxy-benzo[c]isochromen-3-yl)-ester (2R,3S)-3-methyl-2-(tosylamino)v…

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)	5.23	-0.31	-20.64	1	8	0	111	509.58	9	↓ MOL2 SDF SMILES Flexibase

2094622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2S,3R)-3-methyl-2-(tosylamino)v…

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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)	5.57	-0.08	-18.67	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

2094623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2S,3S)-3-methyl-2-(tosylamino)v…

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)	5.57	0.08	-18.26	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

2094624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2R,3R)-3-methyl-2-(tosylamino)v…

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)	5.57	-0.1	-21.95	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

2094626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-methyl-2-(tosylamino)valeric-acid-(6-keto-4-methyl-benzo[c]isochromen-3-yl)-ester (2R,3S)-3-methyl-2-(tosylamino)v…

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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)	5.57	0.02	-16.56	1	7	0	102	493.581	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 232244
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 = 232244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=232244&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": "232244"        

    });
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