ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562501

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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)	2.20	6.15	-10.99	2	6	0	83	383.271	4	↓ MOL2 SDF SMILES Flexibase

5562509

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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)	2.20	6.15	-11.2	2	6	0	83	383.271	4	↓ MOL2 SDF SMILES Flexibase

5563157

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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	7.93	-10.86	2	6	0	83	401.319	5	↓ MOL2 SDF SMILES Flexibase

5563162

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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)	2.35	5.98	-16.3	2	6	0	83	350.419	5	↓ MOL2 SDF SMILES Flexibase

12539380

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12539381

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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)	0.97	4.59	-15.1	1	9	0	117	352.372	5	↓ MOL2 SDF SMILES Flexibase

12539381

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12539380

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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)	0.97	4.59	-15.12	1	9	0	117	352.372	5	↓ MOL2 SDF SMILES Flexibase

13425376

Analogs

36635309
36635310

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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)	1.89	6.33	-8.09	1	5	0	62	323.393	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.89	5.74	-9	1	5	0	62	323.393	5	↓ MOL2 SDF SMILES Flexibase

13425377

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36635309
36635310

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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)	1.89	5.74	-9.24	1	5	0	62	323.393	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.89	6.32	-8.1	1	5	0	62	323.393	5	↓ MOL2 SDF SMILES Flexibase

13427588

Analogs

36635315
36635316
36635319
36635320

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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)	2.40	6.86	-7.58	1	5	0	62	339.848	5	↓ MOL2 SDF SMILES Flexibase

13427590

Analogs

36635315
36635316
36635319
36635320

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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)	2.40	6.85	-7.53	1	5	0	62	339.848	5	↓ MOL2 SDF SMILES Flexibase

13427593

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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)	2.62	6.84	-8.72	1	5	0	62	373.4	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.62	7.47	-7.55	1	5	0	62	373.4	6	↓ MOL2 SDF SMILES Flexibase

13427595

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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)	2.62	6.84	-8.52	1	5	0	62	373.4	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.62	7.47	-7.4	1	5	0	62	373.4	6	↓ MOL2 SDF SMILES Flexibase

13427599

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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)	1.48	6.67	-9.18	1	6	0	86	330.413	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.48	6.04	-10.28	1	6	0	86	330.413	5	↓ MOL2 SDF SMILES Flexibase

13427601

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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)	1.48	6.67	-9.06	1	6	0	86	330.413	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.48	6.03	-10.09	1	6	0	86	330.413	5	↓ MOL2 SDF SMILES Flexibase

16577112

Analogs

16577115
6349365
6349368

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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)	2.44	4.69	-8.84	2	5	0	71	346.239	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.51	-38.88	1	5	-1	73	345.231	5	↓ MOL2 SDF SMILES Flexibase

16577115

Analogs

16577112
6349365
6349368

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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)	2.44	4.69	-8.7	2	5	0	71	346.239	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.51	-38.98	1	5	-1	73	345.231	5	↓ MOL2 SDF SMILES Flexibase

64980799

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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	6.29	-22.45	2	6	0	66	349.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.19	-11.02	1	6	0	65	348.472	6	↓ MOL2 SDF SMILES Flexibase

64980800

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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	6.29	-22.42	2	6	0	66	349.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.19	-10.96	1	6	0	65	348.472	6	↓ MOL2 SDF SMILES Flexibase

64980801

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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	8.02	-23.73	2	6	0	66	377.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.94	-10.75	1	6	0	65	376.526	8	↓ MOL2 SDF SMILES Flexibase

64980802

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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	8.01	-23.74	2	6	0	66	377.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.93	-10.81	1	6	0	65	376.526	8	↓ MOL2 SDF SMILES Flexibase

55117458

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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)	4.05	8.15	-9.74	2	5	0	71	361.511	8	↓ MOL2 SDF SMILES Flexibase

55117459

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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)	4.05	8.15	-9.86	2	5	0	71	361.511	8	↓ MOL2 SDF SMILES Flexibase

55117500

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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)	3.67	7.16	-9.23	2	5	0	71	347.484	8	↓ MOL2 SDF SMILES Flexibase

55117501

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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)	3.67	7.15	-9.23	2	5	0	71	347.484	8	↓ MOL2 SDF SMILES Flexibase

55117503

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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)	3.39	6.55	-9.87	2	5	0	71	351.447	8	↓ MOL2 SDF SMILES Flexibase

55117504

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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)	3.39	6.54	-9.83	2	5	0	71	351.447	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1825
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 = 1825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1825&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": "1825"        

    });
</script>

ZINC 12

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