ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37079568

Analogs

37870447
37870448

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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)	1.12	5.35	-51.18	3	4	1	49	271.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.34	-123.02	4	4	2	50	272.396	6	↓ MOL2 SDF SMILES Flexibase

37079569

Analogs

37870447
37870448
22211631

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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)	1.12	5.15	-47.12	3	4	1	49	271.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.16	-123.19	4	4	2	50	272.396	6	↓ MOL2 SDF SMILES Flexibase

37080650

Analogs

37870447
37870448
22211631

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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)	0.75	4.37	-48.26	3	4	1	49	257.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	6.56	-126.02	4	4	2	50	258.369	5	↓ MOL2 SDF SMILES Flexibase

37080651

Analogs

37870447
37870448
22211631

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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)	0.75	4.77	-48.85	3	4	1	49	257.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	6.68	-121.71	4	4	2	50	258.369	5	↓ MOL2 SDF SMILES Flexibase

37096880

Analogs

37870447
37870448
22211631

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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)	1.63	6.09	-51.56	3	4	1	49	285.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	8.23	-119.37	4	4	2	50	286.423	7	↓ MOL2 SDF SMILES Flexibase

37096881

Analogs

37870447
37870448
22211631

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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)	1.63	6.11	-49.88	3	4	1	49	285.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	8.02	-129.52	4	4	2	50	286.423	7	↓ MOL2 SDF SMILES Flexibase

62605809

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)	1.73	6.83	-42.72	2	4	1	44	244.318	5	↓ MOL2 SDF SMILES Flexibase

62605821

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	7.56	-42.86	2	4	1	44	272.372	5	↓ MOL2 SDF SMILES Flexibase

62605848

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)	1.96	7.06	-42.53	2	4	1	44	258.345	5	↓ MOL2 SDF SMILES Flexibase

62986671

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)	1.57	6.48	-42.84	2	4	1	44	244.318	5	↓ MOL2 SDF SMILES Flexibase

62986676

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)	2.01	7.36	-42.42	2	4	1	44	272.372	5	↓ MOL2 SDF SMILES Flexibase

62986686

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)	1.79	6.84	-42.49	2	4	1	44	258.345	5	↓ MOL2 SDF SMILES Flexibase

40443662

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)	2.19	7.7	-43.22	2	3	1	34	248.737	4	↓ MOL2 SDF SMILES Flexibase

40443663

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)	2.32	7.8	-43.29	2	3	1	34	293.188	4	↓ MOL2 SDF SMILES Flexibase

40443665

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)	2.64	8.58	-42.41	2	3	1	34	276.791	4	↓ MOL2 SDF SMILES Flexibase

40443666

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)	2.42	8.28	-45.97	2	3	1	34	278.326	4	↓ MOL2 SDF SMILES Flexibase

40443667

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)	2.77	8.68	-42.43	2	3	1	34	321.242	4	↓ MOL2 SDF SMILES Flexibase

37183632

Analogs

37870447
37870448

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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)	0.94	7.72	-35.38	2	5	0	75	257.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	6.65	-47.78	1	5	-1	70	256.285	5	↓ MOL2 SDF SMILES Flexibase

37183633

Analogs

37870447
37870448

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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)	0.94	7.78	-35.55	2	5	0	75	257.293	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	6.74	-50.72	1	5	-1	70	256.285	5	↓ MOL2 SDF SMILES Flexibase

37598514

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)	0.09	9.56	-38.63	1	5	0	62	271.32	6	↓ MOL2 SDF SMILES Flexibase

38124235

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)	1.07	4.53	-39.11	3	4	1	55	244.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.49	-8.5	2	4	0	50	243.31	5	↓ MOL2 SDF SMILES Flexibase

38124236

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)	1.07	4.51	-39.42	3	4	1	55	244.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.34	-8.16	2	4	0	50	243.31	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137810
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 = 137810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137810&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": "137810"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results