ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70090776

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)	3.38	8	-31.25	2	2	1	16	265.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.75	-2.8	1	2	0	15	264.438	3	↓ MOL2 SDF SMILES Flexibase

70090777

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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)	3.38	7.81	-30.88	2	2	1	16	265.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.58	-2.32	1	2	0	15	264.438	3	↓ MOL2 SDF SMILES Flexibase

70090778

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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)	3.38	7.69	-33.25	2	2	1	16	265.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.44	-2.31	1	2	0	15	264.438	3	↓ MOL2 SDF SMILES Flexibase

70090779

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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)	3.38	7.77	-32.1	2	2	1	16	265.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.52	-1.83	1	2	0	15	264.438	3	↓ MOL2 SDF SMILES Flexibase

41204032

Analogs

41204034
41204036
41204038
36996770
36996771

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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)	3.79	9.07	-31.05	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.9	-33.17	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	10.16	-105.51	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

41204034

Analogs

41204036
41204038
41204032
36996770
36996771

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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)	3.79	8.91	-30.69	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.94	-31.97	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	10.19	-104.24	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

41204036

Analogs

41204038
41204032
41204034
36996770
36996771

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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)	3.79	8.76	-32.95	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.66	-35.6	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.92	-103.12	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

41204038

Analogs

41204032
41204034
41204036
36996770
36996771

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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)	3.79	8.86	-31.7	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.62	-35.06	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.88	-105.33	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

37292628

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)	3.75	9.08	-30.48	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.62	-30.48	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.87	-103.81	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

37292629

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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)	3.75	8.59	-30.16	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.4	-32.65	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.66	-106.9	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

37292630

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)	3.75	8.79	-30.41	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.16	-34.58	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.42	-106.91	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

37292631

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)	3.75	8.56	-32.06	2	2	1	16	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.35	-34.05	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.61	-102.83	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

37292776

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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)	3.74	7.79	-31.33	2	2	1	16	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	6.84	-31.64	2	2	1	20	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.09	-102.98	3	2	2	21	331.323	3	↓ MOL2 SDF SMILES Flexibase

37292777

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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)	3.74	7.97	-31.56	2	2	1	16	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	6.8	-33.03	2	2	1	20	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.05	-104.27	3	2	2	21	331.323	3	↓ MOL2 SDF SMILES Flexibase

37292778

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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)	3.74	7.74	-31.71	2	2	1	16	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	6.51	-34.82	2	2	1	20	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.77	-104.2	3	2	2	21	331.323	3	↓ MOL2 SDF SMILES Flexibase

37292779

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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)	3.74	7.66	-33.29	2	2	1	16	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	6.58	-35.43	2	2	1	20	330.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.84	-101.96	3	2	2	21	331.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520385
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 = 520385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520385&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": "520385"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results