ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41510825

Analogs

41512708

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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)	3.44	7.71	-38.98	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.48	-27.88	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41511016

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)	3.07	7.39	-38.62	2	4	1	55	288.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.96	-27.54	1	4	0	58	287.359	2	↓ MOL2 SDF SMILES Flexibase

41511165

Analogs

41511169

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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)	3.77	8.19	-36.47	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.97	-26.95	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41511169

Analogs

41511165

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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)	3.77	8.51	-36.3	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	9.08	-25.42	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41511592

Analogs

41511596

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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)	3.40	7.56	-36.91	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.32	-27.19	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41511596

Analogs

41511592

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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)	3.40	7.87	-36.75	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.43	-25.66	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41511940

Analogs

41511944
41515074
41515077
41515080

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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)	3.68	8.61	-38.41	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.19	-26.36	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41511944

Analogs

41515074
41515077
41515080
41511940

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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)	3.68	8.29	-39.09	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.08	-27.3	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41512382

Analogs

41512386
41583714
41583715
41583716

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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)	3.31	7.95	-38.81	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.56	-26.69	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41512386

Analogs

41583714
41583715
41583716
41512382

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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)	3.31	7.65	-39.51	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.44	-27.64	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41512708

Analogs

41510825

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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)	3.68	8.32	-39.78	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.09	-27.94	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41512918

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)	3.31	7.68	-40.21	2	4	1	55	302.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.44	-28.28	1	4	0	58	301.386	2	↓ MOL2 SDF SMILES Flexibase

41515074

Analogs

41515077
41515080
41511940
41511944

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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)	4.16	9.21	-38.42	2	4	1	55	330.448	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.77	-26.59	1	4	0	58	329.44	2	↓ MOL2 SDF SMILES Flexibase

41515077

Analogs

41515080
41511940
41511944
41515074

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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)	4.16	9.21	-38.19	2	4	1	55	330.448	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.78	-25.93	1	4	0	58	329.44	2	↓ MOL2 SDF SMILES Flexibase

41515080

Analogs

41511940
41511944
41515074
41515077

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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)	4.16	9.21	-38.13	2	4	1	55	330.448	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.77	-26.48	1	4	0	58	329.44	2	↓ MOL2 SDF SMILES Flexibase

41583714

Analogs

41583715
41583716
41512382
41512386

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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)	3.78	8.26	-39.92	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.01	-27.44	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41583715

Analogs

41583716
41583714
41512382
41512386

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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)	3.78	8.27	-39.12	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.02	-27.64	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41583716

Analogs

41583714
41583715
41512382
41512386

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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)	3.78	8.27	-39.15	2	4	1	55	316.421	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.02	-28.09	1	4	0	58	315.413	2	↓ MOL2 SDF SMILES Flexibase

41586157

Analogs

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Popular Name: ethyl ethyl

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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)	3.55	9.57	-48.74	2	6	1	81	374.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.28	-11.34	1	6	0	80	373.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	10.14	-33.04	1	6	0	84	373.449	5	↓ MOL2 SDF SMILES Flexibase

41586210

Analogs

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Popular Name: ethyl ethyl

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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)	3.17	8.92	-49.16	2	6	1	81	360.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.25	-42.93	0	6	-1	83	358.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.65	-11.47	1	6	0	80	359.422	5	↓ MOL2 SDF SMILES Flexibase

41586327

Analogs

41586328

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Popular Name: ethyl ethyl

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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)	3.55	9.53	-43.31	2	6	1	81	374.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.85	-43.21	0	6	-1	83	372.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.27	-10.27	1	6	0	80	373.449	5	↓ MOL2 SDF SMILES Flexibase

41586328

Analogs

41586327

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Popular Name: ethyl ethyl

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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)	3.55	9.21	-43.89	2	6	1	81	374.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.74	-45.16	0	6	-1	83	372.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	9.98	-29.96	1	6	0	84	373.449	5	↓ MOL2 SDF SMILES Flexibase

41586433

Analogs

41586434

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Popular Name: ethyl ethyl

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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)	3.17	8.89	-43.69	2	6	1	81	360.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.22	-42.31	0	6	-1	83	358.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	9.47	-28.78	1	6	0	84	359.422	5	↓ MOL2 SDF SMILES Flexibase

41586434

Analogs

41586433

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Popular Name: ethyl ethyl

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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)	3.17	8.57	-44.37	2	6	1	81	360.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.11	-44.18	0	6	-1	83	358.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	9.34	-30.13	1	6	0	84	359.422	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537523
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 = 537523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537523&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": "537523"        

    });
</script>

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