ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37083296

Analogs

1683859
4721717
4721719

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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)	1.95	4.89	-32.23	1	2	1	17	170.276	3	↓ MOL2 SDF SMILES Flexibase

37083297

Analogs

1683859
4721717
4721719

Draw Identity 99% 90% 80% 70%

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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)	1.95	4.88	-32.85	1	2	1	17	170.276	3	↓ MOL2 SDF SMILES Flexibase

62953754

Analogs

42446741
42446743

Draw Identity 99% 90% 80% 70%

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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)	2.07	5.21	-35.88	1	2	1	17	184.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	2.95	-3.27	0	2	0	16	183.295	3	↓ MOL2 SDF SMILES Flexibase

62953755

Analogs

42446741
42446743

Draw Identity 99% 90% 80% 70%

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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)	2.07	5.17	-35.54	1	2	1	17	184.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	2.9	-3.84	0	2	0	16	183.295	3	↓ MOL2 SDF SMILES Flexibase

62953756

Analogs

42446741
42446743

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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)	2.41	5.63	-36.37	1	2	1	17	198.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.38	-3.73	0	2	0	16	197.322	4	↓ MOL2 SDF SMILES Flexibase

62953757

Analogs

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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)	2.41	5.64	-36.1	1	2	1	17	198.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.37	-3.76	0	2	0	16	197.322	4	↓ MOL2 SDF SMILES Flexibase

69793292

Analogs

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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)	1.74	4.87	-34.2	1	2	1	17	170.276	2	↓ MOL2 SDF SMILES Flexibase

69793294

Analogs

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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)	1.74	4.87	-34.17	1	2	1	17	170.276	2	↓ MOL2 SDF SMILES Flexibase

42428639

Analogs

42428640
42428641
42428642

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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)	0.01	1.1	-31.84	3	4	1	60	199.274	3	↓ MOL2 SDF SMILES Flexibase

42428640

Analogs

42428641
42428642
42428639

Draw Identity 99% 90% 80% 70%

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)	0.01	0.87	-37.82	3	4	1	60	199.274	3	↓ MOL2 SDF SMILES Flexibase

42428641

Analogs

42428642
42428639
42428640

Draw Identity 99% 90% 80% 70%

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)	0.01	0.92	-40.85	3	4	1	60	199.274	3	↓ MOL2 SDF SMILES Flexibase

42428642

Analogs

42428639
42428640
42428641

Draw Identity 99% 90% 80% 70%

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)	0.01	1.05	-36	3	4	1	60	199.274	3	↓ MOL2 SDF SMILES Flexibase

42428643

Analogs

42428644

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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)	0.13	1.2	-41.87	3	4	1	60	199.274	4	↓ MOL2 SDF SMILES Flexibase

42428644

Analogs

42428643

Draw Identity 99% 90% 80% 70%

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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)	0.13	1.2	-41.71	3	4	1	60	199.274	4	↓ MOL2 SDF SMILES Flexibase

42432213

Analogs

42432214

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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)	0.44	1.11	-31.53	2	3	1	37	172.248	3	↓ MOL2 SDF SMILES Flexibase

42432214

Analogs

42432213

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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)	0.44	1.07	-33.58	2	3	1	37	172.248	3	↓ MOL2 SDF SMILES Flexibase

42446741

Analogs

42446743
61819895
61819896
62953754
62953755

Draw Identity 99% 90% 80% 70%

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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)	2.01	5.05	-35.43	1	2	1	17	170.276	3	↓ MOL2 SDF SMILES Flexibase

42446743

Analogs

61819895
61819896
62953754
62953755
62953756

Draw Identity 99% 90% 80% 70%

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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)	2.01	5.08	-35.22	1	2	1	17	170.276	3	↓ MOL2 SDF SMILES Flexibase

42468108

Analogs

59438932
59438933
5066125

Draw Identity 99% 90% 80% 70%

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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)	-0.07	0.45	-35.84	2	3	1	37	158.221	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	-1.8	-5.11	1	3	0	36	157.213	2	↓ MOL2 SDF SMILES Flexibase

42468111

Analogs

59438932
59438933
5066125

Draw Identity 99% 90% 80% 70%

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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)	-0.07	0.41	-35.88	2	3	1	37	158.221	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	-1.85	-5.77	1	3	0	36	157.213	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139333
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 = 139333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139333&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": "139333"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results