ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62973545

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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)	1.55	5.93	-82.89	3	3	2	24	239.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.55	-34.83	2	3	1	23	238.399	5	↓ MOL2 SDF SMILES Flexibase

62973546

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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)	1.55	6	-83.58	3	3	2	24	239.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.82	-35.03	2	3	1	23	238.399	5	↓ MOL2 SDF SMILES Flexibase

62973633

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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)	1.88	6.97	-84.65	3	3	2	24	253.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.81	-32.08	2	3	1	23	252.426	5	↓ MOL2 SDF SMILES Flexibase

62973634

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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)	1.88	6.89	-83.1	3	3	2	24	253.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.72	-32.32	2	3	1	23	252.426	5	↓ MOL2 SDF SMILES Flexibase

62973715

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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)	2.66	7.94	-86.18	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.18	-32.64	2	3	1	23	280.48	6	↓ MOL2 SDF SMILES Flexibase

62973716

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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)	2.66	8.55	-96.91	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.17	-33.39	2	3	1	23	280.48	6	↓ MOL2 SDF SMILES Flexibase

62973741

Analogs

44725397
44725401
44725402
44725403
44725404

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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)	2.42	7.44	-85.96	3	3	2	24	267.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.28	-32.11	2	3	1	23	266.453	6	↓ MOL2 SDF SMILES Flexibase

62973742

Analogs

44725397
44725401
44725402
44725403
44725404

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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)	2.42	7.45	-84.06	3	3	2	24	267.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.28	-32.32	2	3	1	23	266.453	6	↓ MOL2 SDF SMILES Flexibase

62982520

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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)	1.77	6.55	-35.76	2	4	1	43	277.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.4	-7.65	1	4	0	42	276.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.94	-93.85	3	4	2	48	278.444	5	↓ MOL2 SDF SMILES Flexibase

62982521

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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)	1.77	5.59	-36.73	2	4	1	43	277.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.42	-3.77	1	4	0	42	276.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.76	-87.21	3	4	2	48	278.444	5	↓ MOL2 SDF SMILES Flexibase

62982544

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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)	1.32	6.28	-36.07	2	4	1	43	263.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.12	-3.56	1	4	0	42	262.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	6.26	-99.19	3	4	2	48	264.417	5	↓ MOL2 SDF SMILES Flexibase

62982545

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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)	1.32	6.31	-35.98	2	4	1	43	263.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.13	-3.65	1	4	0	42	262.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	6.28	-98.25	3	4	2	48	264.417	5	↓ MOL2 SDF SMILES Flexibase

62982630

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)	0.72	3.66	-90.57	5	5	2	67	296.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.66	-37.67	4	5	1	63	295.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	1.5	-5.93	3	5	0	62	294.443	6	↓ MOL2 SDF SMILES Flexibase

62982631

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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)	0.72	4.01	-95.88	5	5	2	67	296.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.35	-37.12	4	5	1	63	295.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	0.19	-5.93	3	5	0	62	294.443	6	↓ MOL2 SDF SMILES Flexibase

62982686

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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)	-0.75	9.78	-141.88	4	5	2	66	297.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	5.33	-35.71	2	5	0	63	295.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	7.5	-64.06	3	5	1	64	296.435	6	↓ MOL2 SDF SMILES Flexibase

62982687

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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)	-0.75	9.66	-142.99	4	5	2	66	297.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.75	4.95	-33.53	2	5	0	63	295.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	7.11	-51.5	3	5	1	64	296.435	6	↓ MOL2 SDF SMILES Flexibase

62982748

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Popular Name: methyl methyl

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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)	1.40	5.24	-34.79	2	5	1	46	296.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.25	-5.07	1	5	0	45	295.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	7.24	-88.72	3	5	2	51	297.443	7	↓ MOL2 SDF SMILES Flexibase

62982749

Analogs

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Popular Name: methyl methyl

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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)	1.40	5.49	-39.58	2	5	1	46	296.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.59	-3.08	1	5	0	45	295.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	6.96	-85.91	3	5	2	51	297.443	7	↓ MOL2 SDF SMILES Flexibase

70337568

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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)	1.35	4.5	-80.44	4	4	2	45	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.34	-28.53	3	4	1	43	282.452	6	↓ MOL2 SDF SMILES Flexibase

70337570

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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)	1.35	4.69	-80.47	4	4	2	45	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.53	-28.46	3	4	1	43	282.452	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 323984
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 = 323984 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=323984&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": "323984"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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