ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36870190

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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)	0.07	0.71	-48.32	2	4	1	54	247.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.89	-117.69	3	4	2	55	248.392	3	↓ MOL2 SDF SMILES Flexibase

36870191

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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)	0.07	0.66	-48.86	2	4	1	54	247.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.93	-117.31	3	4	2	55	248.392	3	↓ MOL2 SDF SMILES Flexibase

62841734

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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)	0.31	1.28	-49.46	2	4	1	54	261.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.12	-117.57	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase

62841735

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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)	0.31	1.32	-49.35	2	4	1	54	261.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.14	-117.6	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase

62841905

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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)	0.52	1.82	-116.34	4	4	2	67	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.83	-48.61	3	4	1	63	261.411	3	↓ MOL2 SDF SMILES Flexibase

62841906

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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)	0.52	1.8	-118.21	4	4	2	67	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.79	-48.92	3	4	1	63	261.411	3	↓ MOL2 SDF SMILES Flexibase

62850739

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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)	0.65	1.47	-51.79	2	4	1	54	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.43	-121.69	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

62850740

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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)	0.65	1.68	-53.71	2	4	1	54	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.39	-123.82	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

62850741

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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)	1.21	2.49	-50.18	2	4	1	54	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.19	-120.3	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

62850742

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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)	1.21	2.43	-54.26	2	4	1	54	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.15	-125.55	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

62851067

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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)	0.85	2.26	-125.07	4	4	2	67	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	1.25	-50.5	3	4	1	63	275.438	4	↓ MOL2 SDF SMILES Flexibase

62851068

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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)	0.85	2.16	-124.38	4	4	2	67	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	1.29	-50.98	3	4	1	63	275.438	4	↓ MOL2 SDF SMILES Flexibase

62851069

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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)	1.41	3.03	-126.82	4	4	2	67	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	2.01	-50.95	3	4	1	63	289.465	5	↓ MOL2 SDF SMILES Flexibase

62851070

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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)	1.41	2.9	-123.24	4	4	2	67	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	1.96	-51.53	3	4	1	63	289.465	5	↓ MOL2 SDF SMILES Flexibase

37208818

Analogs

44517966
44517967
44517980
44517981

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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	4.85	-120.27	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.94	-44.63	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase

37208819

Analogs

44517966
44517967
44517980
44517981

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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	4.93	-120.35	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.87	-45.21	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase

37208820

Analogs

44517966
44517967
44517980
44517981

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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	5.09	-119.26	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.12	-44.11	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase

37208821

Analogs

44517966
44517967
44517980
44517981

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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	4.9	-120.08	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.02	-45.54	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase

37208822

Analogs

44517966
44517967
44517980
44517981

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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)	1.13	4.09	-118.81	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.2	-43.95	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase

37208823

Analogs

44517966
44517967
44517980
44517981

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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)	1.13	4.19	-118.83	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.12	-44.41	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase

37208824

Analogs

44517966
44517967
44517980
44517981

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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)	1.13	4.35	-117.73	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.36	-43.37	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase

37208825

Analogs

44517966
44517967
44517980
44517981

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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)	1.13	4.15	-118.52	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.28	-44.76	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase

37208826

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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	3.54	-118.32	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.47	-45.34	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase

37208827

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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	3.44	-118.29	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.54	-44.87	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase

37208828

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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	3.5	-118.12	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.64	-45.66	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase

37208829

Analogs

44517966
44517967
44517980
44517981

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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	3.7	-117.35	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.72	-44.27	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35514
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 = 35514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35514&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": "35514"        

    });
</script>

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