ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

38584817

Analogs

38584873

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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)	5.73	14.73	-16.85	1	5	0	56	453.586	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	15.03	-40.89	2	5	1	57	454.594	12	↓ MOL2 SDF SMILES Flexibase

38584821

Analogs

38584861

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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)	6.13	15.49	-16.92	1	5	0	56	467.613	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.13	15.78	-40.82	2	5	1	57	468.621	12	↓ MOL2 SDF SMILES Flexibase

38584825

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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)	6.36	15.29	-17.43	1	5	0	56	488.031	12	↓ MOL2 SDF SMILES Flexibase

38584830

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)	5.35	14.64	-19.15	1	6	0	65	483.612	13	↓ MOL2 SDF SMILES Flexibase

38584834

Analogs

38584838

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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)	7.07	17.41	-16.54	1	5	0	56	509.694	14	↓ MOL2 SDF SMILES Flexibase

38584838

Analogs

38584834

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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)	7.07	17.41	-16.55	1	5	0	56	509.694	14	↓ MOL2 SDF SMILES Flexibase

38584842

Analogs

40209496

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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)	7.39	17.43	-16.24	1	5	0	56	509.694	13	↓ MOL2 SDF SMILES Flexibase

38584846

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)	7.15	17.43	-16.64	1	5	0	56	509.694	13	↓ MOL2 SDF SMILES Flexibase

38584850

Analogs

40209495

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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)	6.56	16.15	-16.9	1	5	0	56	481.64	12	↓ MOL2 SDF SMILES Flexibase

38584854

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)	6.56	16.15	-16.83	1	5	0	56	481.64	12	↓ MOL2 SDF SMILES Flexibase

38584861

Analogs

38584821

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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)	6.53	16.17	-16.78	1	5	0	56	481.64	12	↓ MOL2 SDF SMILES Flexibase

38584864

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)	6.18	15.41	-16.83	1	5	0	56	467.613	12	↓ MOL2 SDF SMILES Flexibase

38584868

Analogs

38584877
40209502

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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)	6.65	16.18	-16.56	1	5	0	56	481.64	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.65	16.47	-40.69	2	5	1	57	482.648	13	↓ MOL2 SDF SMILES Flexibase

38584873

Analogs

38584817

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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)	5.79	14.02	-18.08	1	6	0	65	483.612	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	14.31	-42.23	2	6	1	67	484.62	13	↓ MOL2 SDF SMILES Flexibase

38584877

Analogs

40209502
38584868

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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)	7.44	17.06	-16.41	1	5	0	56	509.694	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.44	17.35	-40.52	2	5	1	57	510.702	13	↓ MOL2 SDF SMILES Flexibase

38584882

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)	6.41	15.25	-16.64	1	5	0	56	488.031	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	15.55	-41.78	2	5	1	57	489.039	12	↓ MOL2 SDF SMILES Flexibase

38584886

Analogs

40209537

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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)	6.79	15.84	-16.73	1	5	0	56	502.058	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.79	16.13	-41.76	2	5	1	57	503.066	12	↓ MOL2 SDF SMILES Flexibase

38584891

Analogs

38595202

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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)	6.56	16.07	-17	1	5	0	56	481.64	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.56	16.36	-41.13	2	5	1	57	482.648	12	↓ MOL2 SDF SMILES Flexibase

38595202

Analogs

38584891

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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)	6.16	15.41	-16.95	1	5	0	56	467.613	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.16	15.7	-41	2	5	1	57	468.621	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 593331
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 = 593331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=593331&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": "593331"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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