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

12402964

Analogs

1653831

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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	-1.32	-9.78	1	3	0	38	203.241	2	↓ MOL2 SDF SMILES Flexibase

60023291

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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)	0.06	0.57	-9.65	1	3	0	41	113.116	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.6	-60.49	0	3	-1	43	112.108	0	↓ MOL2 SDF SMILES Flexibase

60119097

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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)	7.53	14.13	-11.2	1	5	0	66	563.506	6	↓ MOL2 SDF SMILES Flexibase

14557632

Analogs

14557635

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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)	0.62	6.7	-14.31	1	4	0	47	253.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	7.21	-42.89	2	4	1	48	254.313	2	↓ MOL2 SDF SMILES Flexibase

14557635

Analogs

14557632

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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)	0.62	6.72	-13.73	1	4	0	47	253.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	7.23	-43.75	2	4	1	48	254.313	2	↓ MOL2 SDF SMILES Flexibase

38138361

Analogs

3929895

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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)	-0.65	4.08	-67.22	4	13	-1	194	540.563	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	7.18	-131.58	3	13	-2	197	539.555	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	5.07	-120.62	3	13	-2	197	539.555	6	↓ MOL2 SDF SMILES Flexibase

38138362

Analogs

3929895

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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)	-0.65	4.04	-73.08	4	13	-1	194	540.563	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	5.02	-121.29	3	13	-2	197	539.555	6	↓ MOL2 SDF SMILES Flexibase

38138363

Analogs

3929896

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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	4.04	-68.92	4	12	-1	181	503.542	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	7.14	-132.11	3	12	-2	184	502.534	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	5.04	-124.47	3	12	-2	184	502.534	7	↓ MOL2 SDF SMILES Flexibase

38138364

Analogs

3929896

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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	4	-75.58	4	12	-1	181	503.542	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	4.98	-124.14	3	12	-2	184	502.534	7	↓ MOL2 SDF SMILES Flexibase

38138365

Analogs

3929896

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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)	-1.49	4.71	-70.83	4	13	-1	205	502.514	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.49	3.97	-117.49	3	13	-2	208	501.506	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.49	5.98	-135.15	3	13	-2	208	501.506	6	↓ MOL2 SDF SMILES Flexibase

38138367

Analogs

3929898

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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)	-1.12	4.02	-69.34	4	12	-1	181	501.526	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	7.1	-131.89	3	12	-2	184	500.518	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	5.01	-123.62	3	12	-2	184	500.518	6	↓ MOL2 SDF SMILES Flexibase

38138368

Analogs

3929898

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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)	-1.12	3.97	-75.86	4	12	-1	181	501.526	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	4.98	-123.98	3	12	-2	184	500.518	6	↓ MOL2 SDF SMILES Flexibase

38138369

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)	-1.16	3.35	-67.43	4	14	-1	207	541.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.16	6.54	-133.44	3	14	-2	210	540.543	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.16	4.36	-126.53	3	14	-2	210	540.543	6	↓ MOL2 SDF SMILES Flexibase

38138370

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)	-1.16	3.27	-76.35	4	14	-1	207	541.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.16	4.29	-125.62	3	14	-2	210	540.543	6	↓ MOL2 SDF SMILES Flexibase

38138462

Analogs

34537830
3949352

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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)	-0.06	2.98	-77.91	5	13	-1	202	555.574	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	4	-127.52	4	13	-2	204	554.566	6	↓ MOL2 SDF SMILES Flexibase

38138464

Analogs

3949353

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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)	0.35	6.55	-72.41	4	15	-1	227	584.572	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	7.56	-121.01	3	15	-2	230	583.564	7	↓ MOL2 SDF SMILES Flexibase

38138470

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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)	-0.38	3.6	-78.62	5	13	-1	202	569.601	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	4.6	-127.42	4	13	-2	204	568.593	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101573
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 = 101573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101573&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": "101573"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results