ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52899384

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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)	1.68	6.68	-80.66	5	4	2	67	280.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.59	-54.91	4	4	1	65	279.367	5	↓ MOL2 SDF SMILES Flexibase

52926013

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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)	2.39	6.22	-25.87	4	4	1	65	265.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.12	-10.87	3	4	0	64	264.332	3	↓ MOL2 SDF SMILES Flexibase

52926016

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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)	1.75	5.73	-26.9	4	4	1	65	251.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.64	-9.98	3	4	0	64	250.305	3	↓ MOL2 SDF SMILES Flexibase

52942809

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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)	2.63	8.58	-37.45	2	6	1	85	281.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.48	-13.83	1	6	0	84	280.287	4	↓ MOL2 SDF SMILES Flexibase

63001349

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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)	2.89	5.98	-26.23	3	4	1	59	280.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.01	-27.95	3	4	1	59	280.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.9	-10.81	2	4	0	58	279.343	4	↓ MOL2 SDF SMILES Flexibase

63001350

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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)	2.89	5.99	-26.23	3	4	1	59	280.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.91	-10.79	2	4	0	58	279.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.02	-27.92	3	4	1	59	280.351	4	↓ MOL2 SDF SMILES Flexibase

63001374

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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	5.51	-27.41	3	4	1	59	266.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.42	-10	2	4	0	58	265.316	4	↓ MOL2 SDF SMILES Flexibase

63001375

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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	5.51	-27.36	3	4	1	59	266.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.42	-9.99	2	4	0	58	265.316	4	↓ MOL2 SDF SMILES Flexibase

63011979

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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)	3.47	5.76	-9.64	2	4	0	58	299.761	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	5.85	-27.38	3	4	1	59	300.769	4	↓ MOL2 SDF SMILES Flexibase

63011980

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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)	3.47	5.76	-9.63	2	4	0	58	299.761	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	5.85	-27.37	3	4	1	59	300.769	4	↓ MOL2 SDF SMILES Flexibase

54917818

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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)	2.31	7.32	-24.36	2	4	1	50	280.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.23	-30.49	2	4	1	50	280.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.08	-11.52	1	4	0	49	279.343	5	↓ MOL2 SDF SMILES Flexibase

37716821

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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)	2.59	8.42	-60.08	2	5	0	79	279.299	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.33	-55.69	1	5	-1	78	278.291	4	↓ MOL2 SDF SMILES Flexibase

49577901

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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)	3.59	8.47	-33.5	2	3	1	39	286.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.38	-11.57	1	3	0	38	285.297	3	↓ MOL2 SDF SMILES Flexibase

49577906

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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)	2.96	7.98	-34.55	2	3	1	39	272.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.89	-10.84	1	3	0	38	271.27	3	↓ MOL2 SDF SMILES Flexibase

42255524

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42255528

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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)	3.38	8.76	-26.93	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.66	-12.74	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255528

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42255524

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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)	3.38	8.76	-26.91	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.66	-12.64	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255618

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42255622

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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	8.75	-29.53	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.66	-11.16	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255622

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42255618

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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	8.75	-29.47	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.66	-11.12	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255713

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42255717

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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)	3.42	8.75	-30.07	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	8.66	-9.99	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255717

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42255713

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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)	3.42	8.75	-30.06	2	3	1	39	268.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	8.66	-10.01	1	3	0	38	267.307	3	↓ MOL2 SDF SMILES Flexibase

42255770

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42255774

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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)	3.89	9.15	-26.29	2	3	1	39	284.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.05	-11.59	1	3	0	38	283.762	3	↓ MOL2 SDF SMILES Flexibase

42255774

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42255770

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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)	3.89	9.13	-26.3	2	3	1	39	284.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.03	-11.56	1	3	0	38	283.762	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32929
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 = 32929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32929&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": "32929"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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