ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52876571

Analogs

52246724

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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	1.36	-10.47	1	5	0	47	337.386	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.72	-36.68	2	5	1	48	338.394	8	↓ MOL2 SDF SMILES Flexibase

52876575

Analogs

52246724

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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	1.61	-10.34	1	5	0	47	337.386	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.97	-36.38	2	5	1	48	338.394	8	↓ MOL2 SDF SMILES Flexibase

57912264

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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)	2.23	5.55	-9.83	0	4	0	27	317.424	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.99	-33.95	1	4	1	28	318.432	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.69	-35.32	1	4	1	28	318.432	8	↓ MOL2 SDF SMILES Flexibase

57912269

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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)	2.23	5.98	-10.29	0	4	0	27	317.424	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.1	-34.68	1	4	1	28	318.432	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.13	-37.76	1	4	1	28	318.432	8	↓ MOL2 SDF SMILES Flexibase

57913335

Analogs

37812056
37812142

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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)	1.28	1.88	-10.42	1	4	0	36	261.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	4.01	-37.45	2	4	1	37	262.324	6	↓ MOL2 SDF SMILES Flexibase

57916191

Analogs

37805149
37805150
37805163
37805164
37805165

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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)	1.61	2.47	-10.17	1	4	0	36	275.343	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	4.61	-37.01	2	4	1	37	276.351	6	↓ MOL2 SDF SMILES Flexibase

57916197

Analogs

37805149
37805150
37805163
37805164
37805165

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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)	1.61	2.6	-10.45	1	4	0	36	275.343	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	4.73	-37.12	2	4	1	37	276.351	6	↓ MOL2 SDF SMILES Flexibase

69238963

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)	0.57	4.1	-42.31	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.77	-7.47	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase

69238964

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)	0.57	4.23	-41.45	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.86	-7.53	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase

69779174

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)	0.66	-0.58	-15.34	2	6	0	80	294.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.75	-41.4	3	6	1	81	295.407	6	↓ MOL2 SDF SMILES Flexibase

69779175

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)	0.66	-0.51	-14.9	2	6	0	80	294.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.79	-42.76	3	6	1	81	295.407	6	↓ MOL2 SDF SMILES Flexibase

69779177

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)	0.66	-0.49	-14.35	2	6	0	80	294.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.84	-42.2	3	6	1	81	295.407	6	↓ MOL2 SDF SMILES Flexibase

69779179

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)	0.66	-0.41	-14.08	2	6	0	80	294.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.89	-42.94	3	6	1	81	295.407	6	↓ MOL2 SDF SMILES Flexibase

69841349

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)	1.25	4.21	-39.39	2	6	1	70	309.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.03	-15.27	1	6	0	69	308.426	7	↓ MOL2 SDF SMILES Flexibase

69841351

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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)	1.25	3.89	-38.82	2	6	1	70	309.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	1.64	-14.06	1	6	0	69	308.426	7	↓ MOL2 SDF SMILES Flexibase

69951677

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)	1.62	4.84	-38.79	2	6	1	70	323.461	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	2.62	-13.91	1	6	0	69	322.453	8	↓ MOL2 SDF SMILES Flexibase

37814825

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)	0.17	3.89	-41.47	2	5	1	49	270.397	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	2.52	-8.71	1	5	0	45	269.389	7	↓ MOL2 SDF SMILES Flexibase

37814826

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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)	0.17	4.3	-41.53	2	5	1	49	270.397	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	2.94	-8.59	1	5	0	45	269.389	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29925
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 = 29925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29925&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": "29925"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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