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

13683496

Analogs

41669614
41669662
41669668

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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)	4.28	8.3	-9.75	0	4	0	43	335.403	3	↓ MOL2 SDF SMILES Flexibase

41667697

Analogs

12442562
12442677
12322628

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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)	3.64	6.34	-13.91	0	6	0	61	395.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.19	-54.05	1	6	1	62	396.463	6	↓ MOL2 SDF SMILES Flexibase

41667827

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)	4.97	7.07	-8.98	0	5	0	52	419.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	10.06	-44.07	1	5	1	53	420.407	4	↓ MOL2 SDF SMILES Flexibase

41668216

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)	5.41	9.15	-6.44	0	4	0	43	403.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	11.66	-44.98	1	4	1	44	404.408	4	↓ MOL2 SDF SMILES Flexibase

41668523

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)	5.18	9.45	-8.89	0	4	0	43	383.875	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	11.92	-49.6	1	4	1	44	384.883	3	↓ MOL2 SDF SMILES Flexibase

41668640

Analogs

13726888
13687973

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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)	5.64	8.26	-5.69	0	4	0	43	423.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	11.24	-43.1	1	4	1	44	424.826	3	↓ MOL2 SDF SMILES Flexibase

41668646

Analogs

13687973
13691810

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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)	6.09	9.67	-5.6	0	4	0	43	437.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	12.18	-45.44	1	4	1	44	438.853	4	↓ MOL2 SDF SMILES Flexibase

41669055

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)	5.47	8.45	-7.18	0	5	0	52	433.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	10.98	-47.11	1	5	1	53	434.434	5	↓ MOL2 SDF SMILES Flexibase

41669451

Analogs

13685741
13693395
13691810

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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)	3.92	5.74	-11.66	0	7	0	70	465.424	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.59	-49.92	1	7	1	72	466.432	7	↓ MOL2 SDF SMILES Flexibase

41669468

Analogs

13733891
13726888

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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)	4.61	6.95	-9.47	0	6	0	61	449.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	9.93	-46.95	1	6	1	62	450.433	5	↓ MOL2 SDF SMILES Flexibase

41669473

Analogs

13689133
13690237
13733891

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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)	4.19	6.4	-11.22	0	7	0	70	479.451	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	9.25	-53.16	1	7	1	72	480.459	8	↓ MOL2 SDF SMILES Flexibase

41669478

Analogs

13733891
13689133

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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)	5.06	8.36	-9.4	0	6	0	61	463.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	10.88	-49.97	1	6	1	62	464.46	6	↓ MOL2 SDF SMILES Flexibase

41669619

Analogs

13726374
13688574

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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)	3.95	6.28	-11.59	0	5	0	52	416.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.14	-50.73	1	5	1	53	417.279	4	↓ MOL2 SDF SMILES Flexibase

41669638

Analogs

13691452
9576405
13734039

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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)	4.64	7.51	-9.34	0	4	0	43	400.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	10.5	-47.82	1	4	1	44	401.28	2	↓ MOL2 SDF SMILES Flexibase

41669656

Analogs

13685649
12442675

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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)	4.22	6.96	-11.32	0	5	0	52	430.298	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.82	-54.41	1	5	1	53	431.306	5	↓ MOL2 SDF SMILES Flexibase

41669662

Analogs

13683496
12391506
13691501

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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)	5.09	8.92	-9.25	0	4	0	43	414.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	11.42	-50.45	1	4	1	44	415.307	3	↓ MOL2 SDF SMILES Flexibase

41669825

Analogs

12442493
12408726
12391127

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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)	4.17	6.89	-11.06	0	5	0	52	430.298	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	9.75	-49.8	1	5	1	53	431.306	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225983
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 = 225983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225983&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": "225983"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results