ZINC 12

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ZINC Item

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62841802

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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)	1.67	6.66	-92.45	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.02	-37.13	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase

62841803

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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)	1.67	6.66	-92.19	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.07	-37.26	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase

62841886

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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)	1.08	4.74	-96.56	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.51	-39.05	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62841887

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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)	1.08	4.76	-96.26	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.6	-37.1	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62850869

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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)	2.01	7.14	-102.63	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.59	-39.5	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

62850870

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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)	2.01	7.17	-103.11	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.43	-37.8	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

62850871

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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)	2.57	7.92	-94.93	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.29	-37.99	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase

62850872

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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)	2.57	7.71	-99.41	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.97	-36.98	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase

62851029

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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)	1.41	5.18	-97.96	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.01	-39.61	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62851030

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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)	1.41	5.21	-95.8	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.13	-37.75	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62851031

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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)	1.97	5.94	-99.69	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.77	-39.92	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

62851032

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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)	1.97	6	-106.58	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.84	-38.03	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

69569121

Analogs

42466606
42466608
44518003
44518004
44518437

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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)	1.16	4.75	-96.12	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.46	-33.37	3	4	1	46	271.425	6	↓ MOL2 SDF SMILES Flexibase

69569123

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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)	1.16	4.79	-95.65	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.5	-33.88	3	4	1	46	271.425	6	↓ MOL2 SDF SMILES Flexibase

69569124

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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)	1.16	4.82	-95.36	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.48	-33.57	3	4	1	46	271.425	6	↓ MOL2 SDF SMILES Flexibase

69569127

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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)	1.16	4.81	-95.7	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.47	-33.34	3	4	1	46	271.425	6	↓ MOL2 SDF SMILES Flexibase

69770069

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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	6.26	-90.7	3	4	2	38	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.22	-31.92	2	4	1	37	271.425	6	↓ MOL2 SDF SMILES Flexibase

69770071

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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	5.92	-89.41	3	4	2	38	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	3.76	-31.99	2	4	1	37	271.425	6	↓ MOL2 SDF SMILES Flexibase

69918486

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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)	1.76	6.99	-93.02	3	4	2	38	286.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5	-34.11	2	4	1	37	285.452	6	↓ MOL2 SDF SMILES Flexibase

69918488

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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)	1.76	6.68	-92.45	3	4	2	38	286.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.6	-33.72	2	4	1	37	285.452	6	↓ MOL2 SDF SMILES Flexibase

42466606

Analogs

53659067
53659071
53659444
53659446
69569121

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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)	1.43	6.6	-93.93	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

42466608

Analogs

53659067
53659071
53659444
53659446
69569121

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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)	1.43	6.27	-92.45	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 287847
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 = 287847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287847&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": "287847"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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