ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52335692

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)	4.38	9.94	-95.76	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase

52335695

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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)	4.38	9.98	-94.26	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase

52335697

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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)	4.38	10.2	-94.6	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase

52335700

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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)	4.38	9.84	-96.19	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase

52335713

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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)	4.76	10.81	-94.57	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

52335716

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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)	4.76	10.63	-94.56	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

52335719

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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)	4.76	10.85	-94.91	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

52335722

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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)	4.76	10.76	-94.51	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

62841816

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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)	3.08	8.63	-95.77	3	2	2	21	240.435	4	↓ MOL2 SDF SMILES Flexibase

62850897

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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)	3.42	9.08	-102.9	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase

62850898

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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)	3.98	9.84	-104.45	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase

69510328

Analogs

44518133
44518544
44518557
45620176
45620179

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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)	1.62	4.12	-96.88	5	4	2	61	286.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.09	-35.36	4	4	1	57	285.452	6	↓ MOL2 SDF SMILES Flexibase

69510331

Analogs

44518133
44518544
44518557
45697578
45697615

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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)	1.62	4.16	-96.01	5	4	2	61	286.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.13	-35.33	4	4	1	57	285.452	6	↓ MOL2 SDF SMILES Flexibase

69513892

Analogs

44518133
44518544
44518557
45697578
45697615

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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	3.37	-93.88	5	4	2	61	272.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	1.97	-34.04	4	4	1	57	271.425	6	↓ MOL2 SDF SMILES Flexibase

69697940

Analogs

44518133
44518544
44518557
45697578
45697615

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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)	2.22	6.36	-91.31	4	4	2	49	300.487	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.59	-32.52	3	4	1	48	299.479	6	↓ MOL2 SDF SMILES Flexibase

69697942

Analogs

44518133
44518544
44518557
45697578
45697615

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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)	2.22	6.39	-91.31	4	4	2	49	300.487	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.65	-32.88	3	4	1	48	299.479	6	↓ MOL2 SDF SMILES Flexibase

37219908

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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)	3.61	10.48	-190.04	4	3	3	25	298.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	9.56	-81.39	3	3	2	21	297.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.35	-94.17	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase

37219910

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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)	3.61	10.34	-191.15	4	3	3	25	298.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	9.28	-78.26	3	3	2	21	297.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.26	-93.57	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase

37219912

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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)	3.24	9.67	-190.02	4	3	3	25	284.512	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.64	-78.53	3	3	2	21	283.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.61	-93.39	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

37219913

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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)	3.24	9.83	-188.97	4	3	3	25	284.512	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.9	-81.46	3	3	2	21	283.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.7	-93.96	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221094
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 = 221094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221094&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": "221094"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results