ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53499014

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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)	2.16	7.62	-98.92	3	2	2	21	198.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.31	-36.52	2	2	1	20	197.346	6	↓ MOL2 SDF SMILES Flexibase

53499034

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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)	2.54	8.27	-97.38	3	2	2	21	212.381	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.19	-36.09	2	2	1	20	211.373	7	↓ MOL2 SDF SMILES Flexibase

53499059

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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)	3.04	9.02	-99.04	3	2	2	21	226.408	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.94	-36.18	2	2	1	20	225.4	8	↓ MOL2 SDF SMILES Flexibase

53499439

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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)	3.09	6.59	-38.3	2	2	1	20	265.343	8	↓ MOL2 SDF SMILES Flexibase

53499575

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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)	3.60	9.8	-100.02	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.72	-36.17	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53499615

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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)	3.29	9.73	-99.5	3	2	2	21	240.435	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.84	-36.18	2	2	1	20	239.427	8	↓ MOL2 SDF SMILES Flexibase

53499697

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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)	2.15	5.27	-37.7	2	3	1	29	241.399	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.42	-97.95	3	3	2	30	242.407	9	↓ MOL2 SDF SMILES Flexibase

37084261

Analogs

48366628
48366630
19387475
4744156
4744157

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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	4.48	-98.51	4	3	2	41	214.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	5.02	-38.45	3	3	1	44	213.345	6	↓ MOL2 SDF SMILES Flexibase

37084262

Analogs

48366628
48366630
19387475
4744156
4744157

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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	4.47	-98.62	4	3	2	41	214.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	5.01	-38.88	3	3	1	44	213.345	6	↓ MOL2 SDF SMILES Flexibase

52444704

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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)	2.64	8.32	-96.5	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	6.32	-34.09	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

52444705

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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)	2.64	8.32	-96.33	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	6.31	-34.12	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

52445067

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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)	2.49	7.92	-100.83	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.62	-29.81	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase

52445069

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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)	2.49	7.54	-99.73	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.25	-31.03	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase

52457634

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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)	3.02	8.7	-95.38	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.07	-34.76	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

52457636

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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)	3.02	8.73	-95.06	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	6.88	-34.42	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

52475642

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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)	2.87	8.32	-100.07	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase

52475643

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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)	2.87	7.96	-99.65	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68934
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 = 68934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68934&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": "68934"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results