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

50906947

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)	0.70	4.65	-55.34	2	5	1	57	268.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.35	-9.94	1	5	0	53	267.373	3	↓ MOL2 SDF SMILES Flexibase

37083728

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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)	0.08	3.85	-50.98	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	2.53	-9.55	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

37083729

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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)	0.08	3.83	-54.16	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	2.53	-9.55	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

62960456

Analogs

42447574

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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)	0.21	4	-55.26	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.7	-9.72	1	5	0	53	267.373	2	↓ MOL2 SDF SMILES Flexibase

62960458

Analogs

42447574

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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)	0.54	4.49	-55.03	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	3.18	-9.38	1	5	0	53	281.4	3	↓ MOL2 SDF SMILES Flexibase

37325730

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)	-2.18	-0.73	-56.02	4	7	1	100	269.325	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.18	-2.05	-12.33	3	7	0	96	268.317	2	↓ MOL2 SDF SMILES Flexibase

37325731

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)	-2.18	-0.73	-58.29	4	7	1	100	269.325	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.18	-2.03	-12.34	3	7	0	96	268.317	2	↓ MOL2 SDF SMILES Flexibase

42432629

Analogs

42432630

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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	1.42	-49.57	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.43	0.11	-9.72	2	6	0	73	255.318	2	↓ MOL2 SDF SMILES Flexibase

42432630

Analogs

42432629

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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	1.41	-52.25	3	6	1	77	256.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.43	0.1	-9.4	2	6	0	73	255.318	2	↓ MOL2 SDF SMILES Flexibase

42440498

Analogs

42440500
42440502
42440504

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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)	-1.85	-0.15	-61	4	7	1	100	283.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	-1.46	-11.82	3	7	0	96	282.344	2	↓ MOL2 SDF SMILES Flexibase

42440500

Analogs

42440502
42440504
42440498

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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)	-1.85	-0.13	-59.5	4	7	1	100	283.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	-1.43	-11.66	3	7	0	96	282.344	2	↓ MOL2 SDF SMILES Flexibase

42440502

Analogs

42440504
42440498
42440500

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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)	-1.85	-0.12	-55.53	4	7	1	100	283.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	-1.42	-11.36	3	7	0	96	282.344	2	↓ MOL2 SDF SMILES Flexibase

42440504

Analogs

42440498
42440500
42440502

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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)	-1.85	0.15	-66.15	4	7	1	100	283.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	-1.15	-15.76	3	7	0	96	282.344	2	↓ MOL2 SDF SMILES Flexibase

42440513

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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)	-1.73	0.02	-56.05	4	7	1	100	283.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.73	-1.29	-14.18	3	7	0	96	282.344	3	↓ MOL2 SDF SMILES Flexibase

42447574

Analogs

61823894
62960456
62960458
19977675

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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)	0.14	3.89	-55.29	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.59	-9.97	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

42472068

Analogs

36127933
36127934

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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)	-1.93	-0.72	-53.36	3	6	1	77	242.299	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.93	-2.04	-10.48	2	6	0	73	241.291	1	↓ MOL2 SDF SMILES Flexibase

42472071

Analogs

36127933
36127934

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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)	-1.93	-0.72	-56.14	3	6	1	77	242.299	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.93	-2.02	-10.43	2	6	0	73	241.291	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16982
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 = 16982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16982&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": "16982"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results