ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

23361819

Analogs

23361822
36769342
36769343

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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)	-0.60	0.88	-40.27	3	4	1	53	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	0.46	-5.42	2	4	0	51	207.277	3	↓ MOL2 SDF SMILES Flexibase

23361822

Analogs

36769342
36769343
23361819

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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)	-0.60	0.93	-46.49	3	4	1	53	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	0.58	-4.2	2	4	0	51	207.277	3	↓ MOL2 SDF SMILES Flexibase

65494773

Analogs

44724375
44724377

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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)	1.95	3.85	-30.48	1	4	1	36	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.63	-5.57	0	4	0	35	250.342	3	↓ MOL2 SDF SMILES Flexibase

65494777

Analogs

44724375
44724377

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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)	1.95	3.47	-30.8	1	4	1	36	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.16	-5.61	0	4	0	35	250.342	3	↓ MOL2 SDF SMILES Flexibase

67227417

Analogs

43704294
43704296

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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)	0.34	0.84	-41.85	3	6	1	79	280.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	0.47	-13.63	2	6	0	78	279.34	4	↓ MOL2 SDF SMILES Flexibase

67227418

Analogs

43704294
43704296

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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)	0.34	1.2	-41.35	3	6	1	79	280.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	-0.06	-12.33	2	6	0	78	279.34	4	↓ MOL2 SDF SMILES Flexibase

70093077

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)	-0.39	-1.58	-44.44	3	5	1	62	238.311	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-1.95	-6.46	2	5	0	61	237.303	4	↓ MOL2 SDF SMILES Flexibase

70093078

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)	-0.39	-1.02	-45.4	3	5	1	62	238.311	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-1.48	-6.95	2	5	0	61	237.303	4	↓ MOL2 SDF SMILES Flexibase

70094158

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)	0.05	1.61	-49.69	0	6	-1	75	251.262	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	3.88	-49.7	1	6	0	76	252.27	4	↓ MOL2 SDF SMILES Flexibase

70094159

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)	0.05	2.13	-47.75	0	6	-1	75	251.262	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	4.46	-48.77	1	6	0	76	252.27	4	↓ MOL2 SDF SMILES Flexibase

67433769

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)	0.39	0.87	-14.45	1	6	0	72	327.45	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	1.29	-42.09	2	6	1	73	328.458	7	↓ MOL2 SDF SMILES Flexibase

67433773

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)	0.39	1.23	-12.84	1	6	0	72	327.45	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	1.61	-39.75	2	6	1	73	328.458	7	↓ MOL2 SDF SMILES Flexibase

67967958

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)	1.45	3.71	-12.44	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.44	-39.73	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase

67967961

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)	1.45	4.07	-12.32	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.13	-39.58	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase

42450294

Analogs

42450296
42450298
42450300

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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)	0.63	3.1	-48.08	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.76	-3.74	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

42450296

Analogs

42450298
42450300
42450294

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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)	0.63	2.52	-46.27	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.33	-4.14	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

42450298

Analogs

42450300
42450294
42450296

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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)	0.63	2.84	-47.61	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.49	-3.99	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

42450300

Analogs

42450294
42450296
42450298

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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)	0.63	2.78	-45.98	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.6	-3.48	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

42461509

Analogs

42461511

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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)	0.21	1.38	-49.13	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.41	-4.34	2	4	0	51	235.331	3	↓ MOL2 SDF SMILES Flexibase

42461511

Analogs

42461509

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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)	0.21	1.25	-49.36	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.87	-4.02	2	4	0	51	235.331	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28903
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 = 28903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28903&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": "28903"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results