ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62862481

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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	7.04	-36.92	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	7.11	-94.52	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62862482

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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	5.49	-36.87	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	7.04	-100.54	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62862483

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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	5.24	-34.73	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.83	-98.92	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62862484

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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	5.19	-36.99	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.82	-95.56	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62862485

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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	7.77	-36.86	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.88	-96.6	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

62862486

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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	6.5	-37.19	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.04	-111.25	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

62862857

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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	5.36	-98.44	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.19	-37.52	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62862858

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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	5.34	-105.3	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.2	-39.45	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62862859

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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	5.39	-97.69	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.3	-36.84	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62862860

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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	5.37	-105.97	4	3	2	42	242.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.31	-35.38	3	3	1	38	241.399	5	↓ MOL2 SDF SMILES Flexibase

62862861

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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	4.9	-98.14	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.68	-37.23	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62862862

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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	4.9	-98.15	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.65	-37.57	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62862863

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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	4.94	-97.92	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.78	-36.67	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62862864

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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	4.93	-97.81	4	3	2	42	228.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.77	-36.68	3	3	1	38	227.372	4	↓ MOL2 SDF SMILES Flexibase

62862865

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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	6.12	-100.59	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.96	-38.24	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

62862866

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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	6.11	-106.94	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.97	-39.65	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

62862867

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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	6.15	-99.78	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.07	-37.43	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

62862868

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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	6.14	-107.63	4	3	2	42	256.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.08	-35.54	3	3	1	38	255.426	6	↓ MOL2 SDF SMILES Flexibase

42466610

Analogs

44535985
44535987
53654745
53654749
53657933

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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	4.56	-36.04	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.88	-32.62	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

42466612

Analogs

44535985
44535987
53654745
53654749
53657933

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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	4.17	-33.76	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.9	-33.54	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 293645
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 = 293645 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293645&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": "293645"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results