ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54824561

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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)	1.26	4.61	-8.96	1	3	0	49	201.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.06	-33.64	2	3	1	50	202.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.79	-48.52	2	3	1	53	202.281	3	↓ MOL2 SDF SMILES Flexibase

54824562

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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)	1.26	4.41	-8.6	1	3	0	49	201.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.58	-54.07	2	3	1	53	202.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	4.87	-37.82	2	3	1	50	202.281	3	↓ MOL2 SDF SMILES Flexibase

54824563

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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)	1.26	4.42	-7.53	1	3	0	49	201.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	4.88	-37.68	2	3	1	50	202.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.64	-55.84	2	3	1	53	202.281	3	↓ MOL2 SDF SMILES Flexibase

54824564

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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)	1.26	4.79	-9.46	1	3	0	49	201.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.75	-50.12	2	3	1	53	202.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.25	-34.9	2	3	1	50	202.281	3	↓ MOL2 SDF SMILES Flexibase

54825125

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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)	1.82	5.31	-8.29	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.76	-33.61	2	3	1	50	216.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.34	-41.02	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase

54825126

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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)	1.82	5.45	-8.87	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.9	-33.38	2	3	1	50	216.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.36	-44.51	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase

54825127

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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)	1.82	5.23	-7.75	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.18	-50.97	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.69	-39.26	2	3	1	50	216.308	3	↓ MOL2 SDF SMILES Flexibase

54825128

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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)	1.82	5.1	-9.38	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.55	-36.59	2	3	1	50	216.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.13	-53.17	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase

37489923

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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)	0.46	2.53	-39.55	3	3	1	50	193.27	3	↓ MOL2 SDF SMILES Flexibase

37489924

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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)	0.46	2.06	-43.31	3	3	1	50	193.27	3	↓ MOL2 SDF SMILES Flexibase

37489925

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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)	0.46	2.06	-43.29	3	3	1	50	193.27	3	↓ MOL2 SDF SMILES Flexibase

37489926

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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)	0.46	2.41	-40.2	3	3	1	50	193.27	3	↓ MOL2 SDF SMILES Flexibase

37490193

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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)	1.02	3.08	-35.85	3	3	1	50	207.297	3	↓ MOL2 SDF SMILES Flexibase

37490194

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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)	1.02	3.11	-36.87	3	3	1	50	207.297	3	↓ MOL2 SDF SMILES Flexibase

37490195

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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)	1.02	2.63	-40.94	3	3	1	50	207.297	3	↓ MOL2 SDF SMILES Flexibase

37490196

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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)	1.02	2.61	-42.54	3	3	1	50	207.297	3	↓ MOL2 SDF SMILES Flexibase

37492074

Analogs

44134068
44134070
44134080
44134082
44134140

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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)	0.70	4.47	-35.73	2	3	1	38	207.297	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.28	-4.72	1	3	0	36	206.289	3	↓ MOL2 SDF SMILES Flexibase

37492075

Analogs

44134068
44134070
44134080
44134082
44134140

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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)	0.70	3.96	-36.97	2	3	1	38	207.297	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	1.69	-4.62	1	3	0	36	206.289	3	↓ MOL2 SDF SMILES Flexibase

38122802

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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)	1.60	3	-37.36	3	3	1	50	221.324	4	↓ MOL2 SDF SMILES Flexibase

38122803

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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)	1.60	3.31	-37.17	3	3	1	50	221.324	4	↓ MOL2 SDF SMILES Flexibase

42428171

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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	4.81	-127.02	4	3	2	45	221.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.65	-49.31	3	3	1	44	220.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	3.11	-88.27	4	3	2	45	221.348	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156162
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 = 156162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156162&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": "156162"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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