ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37209582

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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)	3.15	9.64	-73.4	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.39	-38.8	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.51	-104.63	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

37209583

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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)	3.15	9.85	-73.09	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.52	-38.43	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.62	-104.29	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

37209584

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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)	2.77	9.03	-73.92	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.7	-37.76	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8	-98.02	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

37209585

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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)	2.77	9.02	-73.95	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.71	-37.73	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.01	-97.94	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

37220910

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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)	3.32	9.9	-75.7	3	3	2	21	297.531	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11	-178.65	4	3	3	25	298.539	8	↓ MOL2 SDF SMILES Flexibase

37220912

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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)	3.32	10.11	-75.41	3	3	2	21	297.531	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11.11	-177.51	4	3	3	25	298.539	8	↓ MOL2 SDF SMILES Flexibase

37220914

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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)	2.82	9.16	-74.78	3	3	2	21	283.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.81	-38.82	2	3	1	23	282.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.03	-105.49	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase

37220916

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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)	2.82	9.37	-74.53	3	3	2	21	283.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.92	-38.36	2	3	1	23	282.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.14	-105.23	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase

37220918

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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)	2.44	8.57	-76.54	3	3	2	21	269.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.12	-37.75	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.34	-104.16	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase

37220920

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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)	2.44	8.71	-75.2	3	3	2	21	269.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.98	-38.29	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.49	-96.94	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase

37220921

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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)	2.44	8.5	-76.05	3	3	2	21	269.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.01	-38.21	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.23	-104.59	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase

37220922

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)	2.44	8.5	-75.41	3	3	2	21	269.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.12	-37.74	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.38	-97.96	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase

37221323

Analogs

44516243
44516245
44516253
44516257
44516259

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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)	3.06	9.77	-75.83	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.4	-38.82	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.63	-107.1	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

37221324

Analogs

44516243
44516245
44516253
44516257
44516259

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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)	3.06	9.98	-75.62	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.52	-38.37	2	3	1	23	296.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.75	-106.68	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

37221325

Analogs

44516243
44516245
44516253
44516257
44516259

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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)	2.68	9.16	-76.35	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.71	-37.74	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.95	-105.72	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

37221326

Analogs

44516243
44516245
44516253
44516257
44516259

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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)	2.68	9.12	-77.03	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.57	-38.3	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.8	-106.21	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

37221327

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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)	2.68	9.33	-76.25	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.6	-38.19	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.85	-106.2	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

37221328

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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)	2.68	9.14	-77.86	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.71	-37.77	2	3	1	23	282.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.95	-105.7	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 547744
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 = 547744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547744&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": "547744"        

    });
</script>

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Structural Results Found: (before additional filtering)

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