ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49380077

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)	1.15	6.9	-17.29	1	6	0	88	252.27	4	↓ MOL2 SDF SMILES Flexibase

49380081

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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)	1.15	6.91	-17.36	1	6	0	88	252.27	4	↓ MOL2 SDF SMILES Flexibase

49380084

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)	1.15	5.85	-10.44	1	6	0	88	252.27	4	↓ MOL2 SDF SMILES Flexibase

49380087

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)	1.15	5.85	-10.73	1	6	0	88	252.27	4	↓ MOL2 SDF SMILES Flexibase

49380398

Analogs

37142712
37142714
37142856
37142857
44808551

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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	6.17	-7.57	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase

49380401

Analogs

37142712
37142714
37142856
37142857
44808551

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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	6.18	-7.63	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase

49380404

Analogs

37142712
37142714
37142856
37142857
44808551

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)	2.25	6.12	-8.2	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase

49380407

Analogs

37142712
37142714
37142856
37142857
44861011

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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	6.13	-8.2	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase

49402503

Analogs

36746808
37100957
37100958
37142712
37142714

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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)	1.64	5.45	-8.33	1	3	0	42	207.273	3	↓ MOL2 SDF SMILES Flexibase

49402506

Analogs

36746808
37100957
37100958
37142712
37142714

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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)	1.64	5.46	-8.35	1	3	0	42	207.273	3	↓ MOL2 SDF SMILES Flexibase

42448371

Analogs

42448373
42448375
42448377

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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)	0.36	5.69	-53.08	0	5	-1	74	222.22	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.76	-14.96	1	5	0	71	223.228	4	↓ MOL2 SDF SMILES Flexibase

42448373

Analogs

42448375
42448377
42448371

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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)	0.36	5.78	-50.48	0	5	-1	74	222.22	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.79	-10.61	1	5	0	71	223.228	4	↓ MOL2 SDF SMILES Flexibase

42448375

Analogs

42448377
42448371
42448373

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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)	0.36	5.78	-49.74	0	5	-1	74	222.22	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.78	-10.14	1	5	0	71	223.228	4	↓ MOL2 SDF SMILES Flexibase

42448377

Analogs

42448371
42448373
42448375

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)	0.36	5.69	-54.88	0	5	-1	74	222.22	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.73	-14.88	1	5	0	71	223.228	4	↓ MOL2 SDF SMILES Flexibase

42449566

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)	0.58	7.04	-53.75	0	5	-1	74	236.247	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.96	-16.43	1	5	0	71	237.255	4	↓ MOL2 SDF SMILES Flexibase

42449568

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)	0.58	6.86	-52.1	0	5	-1	74	236.247	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.88	-12.02	1	5	0	71	237.255	4	↓ MOL2 SDF SMILES Flexibase

42449570

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)	0.58	6.87	-51.23	0	5	-1	74	236.247	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.87	-11.77	1	5	0	71	237.255	4	↓ MOL2 SDF SMILES Flexibase

42449572

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)	0.58	6.72	-54.58	0	5	-1	74	236.247	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.51	-11.14	1	5	0	71	237.255	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 473834
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 = 473834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=473834&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": "473834"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results