ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52815839

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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)	1.06	3.72	-7.42	1	3	0	38	149.197	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.9	-28.27	2	3	1	39	150.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.88	-31.31	2	3	1	39	150.205	3	↓ MOL2 SDF SMILES Flexibase

52816039

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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)	1.39	4.22	-7.14	1	3	0	38	163.224	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.39	-31.07	2	3	1	39	164.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.39	-27.75	2	3	1	39	164.232	3	↓ MOL2 SDF SMILES Flexibase

52816041

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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)	1.39	4.33	-7.17	1	3	0	38	163.224	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.5	-31.09	2	3	1	39	164.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.5	-27.65	2	3	1	39	164.232	3	↓ MOL2 SDF SMILES Flexibase

68948220

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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)	2.90	7.05	-7.1	0	3	0	29	211.696	4	↓ MOL2 SDF SMILES Flexibase

68948228

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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)	3.65	8.19	-7.33	0	3	0	29	239.75	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	8.4	-23.39	1	3	1	30	240.758	4	↓ MOL2 SDF SMILES Flexibase

68948510

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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)	1.13	4.52	-46.18	3	4	1	57	207.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.11	-9.14	2	4	0	55	206.293	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.62	-99.14	4	4	2	58	208.309	5	↓ MOL2 SDF SMILES Flexibase

68948512

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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)	1.51	6.39	-40.89	2	4	1	46	221.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.94	-8.58	1	4	0	41	220.32	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	6.51	-105.13	3	4	2	47	222.336	6	↓ MOL2 SDF SMILES Flexibase

69236755

Analogs

40290452
40290475

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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)	1.80	5.62	-26.23	3	4	1	56	235.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.96	-105.41	4	4	2	58	236.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.52	-22.22	3	4	1	56	235.355	5	↓ MOL2 SDF SMILES Flexibase

69238325

Analogs

40291580

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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)	1.01	5.1	-90.61	5	5	2	82	249.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.98	-40.41	4	5	1	81	248.354	5	↓ MOL2 SDF SMILES Flexibase

69238388

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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)	2.38	7.97	-6.61	0	4	0	53	230.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.08	-32.84	1	4	1	54	231.323	4	↓ MOL2 SDF SMILES Flexibase

69238514

Analogs

40291306

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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	7.02	-35.96	3	4	1	56	265.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.9	-12.25	2	4	0	55	264.398	5	↓ MOL2 SDF SMILES Flexibase

69263101

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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	7.34	-39.49	2	4	1	46	235.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.96	-6.39	1	4	0	41	234.347	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	7.46	-105.41	3	4	2	47	236.363	7	↓ MOL2 SDF SMILES Flexibase

69263104

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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)	2.69	7.09	-26.88	2	4	1	42	263.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.32	-102.55	3	4	2	47	264.417	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.2	-36.61	2	4	1	46	263.409	7	↓ MOL2 SDF SMILES Flexibase

69263108

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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	8.8	-96.46	3	4	2	47	264.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.46	-8.02	1	4	0	41	262.401	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.69	-40.49	2	4	1	46	263.409	8	↓ MOL2 SDF SMILES Flexibase

69263152

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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)	2.38	8.09	-40.16	2	4	1	46	249.382	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.72	-6.22	1	4	0	41	248.374	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	8.21	-107.61	3	4	2	47	250.39	8	↓ MOL2 SDF SMILES Flexibase

69263363

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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)	2.18	7.88	-92.43	3	4	2	47	250.39	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.55	-8.35	1	4	0	41	248.374	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.77	-37.97	2	4	1	46	249.382	7	↓ MOL2 SDF SMILES Flexibase

69265280

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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)	2.19	8.34	-46.95	0	5	-1	69	248.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.45	-38.82	1	5	0	70	249.314	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.46	-31.3	1	5	0	70	249.314	5	↓ MOL2 SDF SMILES Flexibase

49228229

Analogs

52292105
52292108
52292109
52292112

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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)	2.36	5.95	-5.98	1	4	0	62	216.288	3	↓ MOL2 SDF SMILES Flexibase

49228232

Analogs

52292105
52292108
52292109
52292112

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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)	2.36	6.02	-5.97	1	4	0	62	216.288	3	↓ MOL2 SDF SMILES Flexibase

49228236

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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)	2.36	6.02	-5.96	1	4	0	62	216.288	3	↓ MOL2 SDF SMILES Flexibase

49228239

Analogs

52292105
52292108
52292109
52292112

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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)	2.36	5.95	-6	1	4	0	62	216.288	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23607
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 = 23607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23607&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": "23607"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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