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

41650302

Analogs

20650133
9050525

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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)	3.73	6.11	-10.84	0	7	0	70	488.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	8.98	-45.65	1	7	1	72	489.342	4	↓ MOL2 SDF SMILES Flexibase

41650320

Analogs

8991629
8991476
9530896

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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)	4.42	7.39	-8.8	0	6	0	61	472.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.37	-42.64	1	6	1	62	473.343	2	↓ MOL2 SDF SMILES Flexibase

41650325

Analogs

8991629
8991476
9530896

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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)	4.00	6.84	-10.35	0	7	0	70	502.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.69	-48.48	1	7	1	72	503.369	5	↓ MOL2 SDF SMILES Flexibase

41650331

Analogs

9547837
13655241

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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)	4.87	8.8	-8.64	0	6	0	61	486.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	11.26	-45.54	1	6	1	62	487.37	3	↓ MOL2 SDF SMILES Flexibase

41650413

Analogs

13654880
20650376

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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)	3.60	6.02	-10.9	0	7	0	70	443.883	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	8.87	-45.82	1	7	1	72	444.891	4	↓ MOL2 SDF SMILES Flexibase

41650429

Analogs

13655964
9050555

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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)	4.29	7.29	-8.84	0	6	0	61	427.884	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.26	-42.76	1	6	1	62	428.892	2	↓ MOL2 SDF SMILES Flexibase

41650444

Analogs

13655964
9050555

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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)	3.87	6.73	-10.4	0	7	0	70	457.91	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	9.59	-48.63	1	7	1	72	458.918	5	↓ MOL2 SDF SMILES Flexibase

41650448

Analogs

8990190
13655964
9050555

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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)	4.74	8.69	-8.66	0	6	0	61	441.911	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	11.15	-45.64	1	6	1	62	442.919	3	↓ MOL2 SDF SMILES Flexibase

41661451

Analogs

20650133

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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)	3.36	5.45	-10.93	0	7	0	70	474.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	8.34	-45.65	1	7	1	72	475.315	4	↓ MOL2 SDF SMILES Flexibase

41661468

Analogs

8991629
8991476
9050568

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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)	4.04	6.74	-8.84	0	6	0	61	458.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.73	-42.81	1	6	1	62	459.316	2	↓ MOL2 SDF SMILES Flexibase

41661473

Analogs

8991629
8991476
9050568

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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)	3.63	6.19	-10.37	0	7	0	70	488.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.05	-48.75	1	7	1	72	489.342	5	↓ MOL2 SDF SMILES Flexibase

41661479

Analogs

13655247
9547837

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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)	4.49	8.19	-8.98	0	6	0	61	472.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	10.63	-45.68	1	6	1	62	473.343	3	↓ MOL2 SDF SMILES Flexibase

41661608

Analogs

13654880
20650376

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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)	3.23	5.37	-11.04	0	7	0	70	429.856	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.24	-45.78	1	7	1	72	430.864	4	↓ MOL2 SDF SMILES Flexibase

41661625

Analogs

13655964
9050555

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)	3.91	6.64	-8.91	0	6	0	61	413.857	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	9.62	-42.97	1	6	1	62	414.865	2	↓ MOL2 SDF SMILES Flexibase

41661644

Analogs

13655964
9050555

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)	3.50	6.09	-10.38	0	7	0	70	443.883	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.95	-48.87	1	7	1	72	444.891	5	↓ MOL2 SDF SMILES Flexibase

41661649

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)	4.36	8.09	-9	0	6	0	61	427.884	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.52	-45.83	1	6	1	62	428.892	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561697
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 = 561697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561697&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": "561697"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results